(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C21H34N4O11 — CID 71306461

IUPAC(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@@H](C)O)C(C)C
InChIInChI=1S/C21H34N4O11/c1-9(2)18(21(36)24-13(10(3)26)7-16(30)31)25-19(34)12(5-6-15(28)29)23-20(35)14(8-17(32)33)22-11(4)27/h9-10,12-14,18,26H,5-8H2,1-4H3,(H,22,27)(H,23,35)(H,24,36)(H,25,34)(H,28,29)(H,30,31)(H,32,33)/t10-,12+,13+,14+,18+/m1/s1
InChIKeyJMPXYAKWSIKMNI-ARBLVEDDSA-N
MW518.52 g/mol
LogP-2.20
Rot. Bonds16

About (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 71306461) has the molecular formula C21H34N4O11 and a molecular weight of 518.52 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID71306461
Molecular FormulaC21H34N4O11
Molecular Weight518.52 g/mol
Exact Mass518.22
IUPAC Name(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@@H](C)O)C(C)C
InChIInChI=1S/C21H34N4O11/c1-9(2)18(21(36)24-13(10(3)26)7-16(30)31)25-19(34)12(5-6-15(28)29)23-20(35)14(8-17(32)33)22-11(4)27/h9-10,12-14,18,26H,5-8H2,1-4H3,(H,22,27)(H,23,35)(H,24,36)(H,25,34)(H,28,29)(H,30,31)(H,32,33)/t10-,12+,13+,14+,18+/m1/s1
InChIKeyJMPXYAKWSIKMNI-ARBLVEDDSA-N
XLogP-2.20
TPSA248.53 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 5-2.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 71306461) is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@@H](C)O)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is JMPXYAKWSIKMNI-ARBLVEDDSA-N. The full InChI is InChI=1S/C21H34N4O11/c1-9(2)18(21(36)24-13(10(3)26)7-16(30)31)25-19(34)12(5-6-15(28)29)23-20(35)14(8-17(32)33)22-11(4)27/h9-10,12-14,18,26H,5-8H2,1-4H3,(H,22,27)(H,23,35)(H,24,36)(H,25,34)(H,28,29)(H,30,31)(H,32,33)/t10-,12+,13+,14+,18+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 518.52 g/mol, XLogP of -2.20, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71306461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).