(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C15H22N4O10 — CID 134578735

IUPAC(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O
InChIInChI=1S/C15H22N4O10/c1-6(20)17-8(4-11(23)24)14(28)19-9(5-12(25)26)15(29)18-7(3-10(21)22)13(27)16-2/h7-9H,3-5H2,1-2H3,(H,16,27)(H,17,20)(H,18,29)(H,19,28)(H,21,22)(H,23,24)(H,25,26)/t7-,8-,9-/m0/s1
InChIKeyKXRJSGYVVPIWJK-CIUDSAMLSA-N
MW418.36 g/mol
LogP-3.37
Rot. Bonds12

About (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 134578735) has the molecular formula C15H22N4O10 and a molecular weight of 418.36 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID134578735
Molecular FormulaC15H22N4O10
Molecular Weight418.36 g/mol
Exact Mass418.13
IUPAC Name(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O
InChIInChI=1S/C15H22N4O10/c1-6(20)17-8(4-11(23)24)14(28)19-9(5-12(25)26)15(29)18-7(3-10(21)22)13(27)16-2/h7-9H,3-5H2,1-2H3,(H,16,27)(H,17,20)(H,18,29)(H,19,28)(H,21,22)(H,23,24)(H,25,26)/t7-,8-,9-/m0/s1
InChIKeyKXRJSGYVVPIWJK-CIUDSAMLSA-N
XLogP-3.37
TPSA228.30 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 5-3.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 101180050
(3S)-3-[[(2S)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 155020656
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 134579845
4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
CID 23556652
magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 87992520
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 118284588
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
CID 102041698
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
CID 102041700

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 134578735) is (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O.
What is the InChIKey of (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is KXRJSGYVVPIWJK-CIUDSAMLSA-N. The full InChI is InChI=1S/C15H22N4O10/c1-6(20)17-8(4-11(23)24)14(28)19-9(5-12(25)26)15(29)18-7(3-10(21)22)13(27)16-2/h7-9H,3-5H2,1-2H3,(H,16,27)(H,17,20)(H,18,29)(H,19,28)(H,21,22)(H,23,24)(H,25,26)/t7-,8-,9-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 418.36 g/mol, XLogP of -3.37, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134578735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).