(2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid

C18H31N5O9 — CID 71604314

IUPAC(2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
SMILESC[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/t8-,9-,10-,11+,12-/m1/s1
InChIKeyVFGFFQOPKZHQLZ-PZWNZHSQSA-N
MW461.47 g/mol
LogP-2.66
Rot. Bonds15

About (2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid

(2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid (PubChem CID 71604314) has the molecular formula C18H31N5O9 and a molecular weight of 461.47 g/mol. Its IUPAC name is (2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
PubChem CID71604314
Molecular FormulaC18H31N5O9
Molecular Weight461.47 g/mol
Exact Mass461.21
IUPAC Name(2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
SMILESC[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/t8-,9-,10-,11+,12-/m1/s1
InChIKeyVFGFFQOPKZHQLZ-PZWNZHSQSA-N
XLogP-2.66
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 5-2.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
CID 21119320
(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
CID 6082085
2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid
CID 168510988
4-(2-aminopropanoylamino)-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18218343
2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid
CID 11998372
2-(2-aminopropanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 71340750
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18235047
6-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18232693
6-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]hexanoic acid
CID 18232813
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134824866
(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 71445994
6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18237051

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?
The IUPAC name of (2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid (CID 71604314) is (2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid.
What is the SMILES notation for (2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?
The canonical SMILES for (2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid is C[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?
The InChIKey is VFGFFQOPKZHQLZ-PZWNZHSQSA-N. The full InChI is InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/t8-,9-,10-,11+,12-/m1/s1.
What are the key properties of (2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?
(2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid has a molecular weight of 461.47 g/mol, XLogP of -2.66, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 71604314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).