(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

C16H29N3O6 — CID 102179598

IUPAC(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C16H29N3O6/c1-5-9(4)13(17)15(23)18-10(6-8(2)3)14(22)19-11(16(24)25)7-12(20)21/h8-11,13H,5-7,17H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t9-,10-,11-,13-/m0/s1
InChIKeyOUUCIIJSBIBCHB-ZPFDUUQYSA-N
MW359.42 g/mol
LogP-0.07
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 102179598) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
PubChem CID102179598
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C16H29N3O6/c1-5-9(4)13(17)15(23)18-10(6-8(2)3)14(22)19-11(16(24)25)7-12(20)21/h8-11,13H,5-7,17H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t9-,10-,11-,13-/m0/s1
InChIKeyOUUCIIJSBIBCHB-ZPFDUUQYSA-N
XLogP-0.07
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 118060725
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18296802
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18295601
2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18295870
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18221688
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18502292
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18502703
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18295067
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18221775
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18500807
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18293626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (CID 102179598) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The InChIKey is OUUCIIJSBIBCHB-ZPFDUUQYSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-5-9(4)13(17)15(23)18-10(6-8(2)3)14(22)19-11(16(24)25)7-12(20)21/h8-11,13H,5-7,17H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t9-,10-,11-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid has a molecular weight of 359.42 g/mol, XLogP of -0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 102179598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).