(4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid

C19H32N4O11 — CID 175691997

IUPAC(4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@H]1C(N(C(=O)[C@H](C)N)[C@H](CCC(=O)O)C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
InChIInChI=1S/C19H32N4O11/c1-7(20)17(30)23(10(16(21)29)4-5-12(26)27)18-13(22-9(3)25)15(33-8(2)19(31)32)14(28)11(6-24)34-18/h7-8,10-11,13-15,18,24,28H,4-6,20H2,1-3H3,(H2,21,29)(H,22,25)(H,26,27)(H,31,32)/t7-,8+,10+,11+,13+,14+,15+,18?/m0/s1
InChIKeyKAFRZCRDDHUSFN-QPFSQMNBSA-N
MW492.48 g/mol
LogP-3.68
Rot. Bonds12

About (4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid

(4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 175691997) has the molecular formula C19H32N4O11 and a molecular weight of 492.48 g/mol. Its IUPAC name is (4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID175691997
Molecular FormulaC19H32N4O11
Molecular Weight492.48 g/mol
Exact Mass492.21
IUPAC Name(4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@H]1C(N(C(=O)[C@H](C)N)[C@H](CCC(=O)O)C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
InChIInChI=1S/C19H32N4O11/c1-7(20)17(30)23(10(16(21)29)4-5-12(26)27)18-13(22-9(3)25)15(33-8(2)19(31)32)14(28)11(6-24)34-18/h7-8,10-11,13-15,18,24,28H,4-6,20H2,1-3H3,(H2,21,29)(H,22,25)(H,26,27)(H,31,32)/t7-,8+,10+,11+,13+,14+,15+,18?/m0/s1
InChIKeyKAFRZCRDDHUSFN-QPFSQMNBSA-N
XLogP-3.68
TPSA252.04 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 5-3.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 7058171
(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 54533164
(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 58753378
(2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
CID 22819454
(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 10962454
(2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-amino-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
CID 18608210
2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid
CID 156963527
(4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 70541476
[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
CID 18640662
(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-amino-4-oxobutanoic acid
CID 154810030
2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid
CID 168511139
(6R)-2-[[(4S)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid
CID 5491013

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid (CID 175691997) is (4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@H]1C(N(C(=O)[C@H](C)N)[C@H](CCC(=O)O)C(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O.
What is the InChIKey of (4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is KAFRZCRDDHUSFN-QPFSQMNBSA-N. The full InChI is InChI=1S/C19H32N4O11/c1-7(20)17(30)23(10(16(21)29)4-5-12(26)27)18-13(22-9(3)25)15(33-8(2)19(31)32)14(28)11(6-24)34-18/h7-8,10-11,13-15,18,24,28H,4-6,20H2,1-3H3,(H2,21,29)(H,22,25)(H,26,27)(H,31,32)/t7-,8+,10+,11+,13+,14+,15+,18?/m0/s1.
What are the key properties of (4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
(4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 492.48 g/mol, XLogP of -3.68, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 175691997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).