(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

C19H33N5O9 — CID 71351306

IUPAC(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C19H33N5O9/c1-8(2)6-10(20)16(29)22-11(4-5-13(21)26)17(30)24-15(9(3)25)18(31)23-12(19(32)33)7-14(27)28/h8-12,15,25H,4-7,20H2,1-3H3,(H2,21,26)(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H,32,33)/t9-,10+,11+,12+,15+/m1/s1
InChIKeyVBIGLWAILMQKQT-SQRMYFJTSA-N
MW475.50 g/mol
LogP-2.98
Rot. Bonds15

About (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 71351306) has the molecular formula C19H33N5O9 and a molecular weight of 475.50 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
PubChem CID71351306
Molecular FormulaC19H33N5O9
Molecular Weight475.50 g/mol
Exact Mass475.23
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C19H33N5O9/c1-8(2)6-10(20)16(29)22-11(4-5-13(21)26)17(30)24-15(9(3)25)18(31)23-12(19(32)33)7-14(27)28/h8-12,15,25H,4-7,20H2,1-3H3,(H2,21,26)(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H,32,33)/t9-,10+,11+,12+,15+/m1/s1
InChIKeyVBIGLWAILMQKQT-SQRMYFJTSA-N
XLogP-2.98
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 5-2.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22705154
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18253095
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 22705152
2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22699098
4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22654795
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18300795
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 175832028
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18300658
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18301118
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18479490
5-amino-2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22658585
5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22654399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (CID 71351306) is (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The InChIKey is VBIGLWAILMQKQT-SQRMYFJTSA-N. The full InChI is InChI=1S/C19H33N5O9/c1-8(2)6-10(20)16(29)22-11(4-5-13(21)26)17(30)24-15(9(3)25)18(31)23-12(19(32)33)7-14(27)28/h8-12,15,25H,4-7,20H2,1-3H3,(H2,21,26)(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H,32,33)/t9-,10+,11+,12+,15+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 475.50 g/mol, XLogP of -2.98, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 71351306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).