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

C14H27N3O4 — CID 145456149

IUPAC(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-5-9(4)12(15)13(19)16-7-11(18)17-10(14(20)21)6-8(2)3/h8-10,12H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,12-/m0/s1
InChIKeyNYEYYMLUABXDMC-NHCYSSNCSA-N
MW301.39 g/mol
LogP0.09
Rot. Bonds9

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

(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 145456149) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID145456149
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-5-9(4)12(15)13(19)16-7-11(18)17-10(14(20)21)6-8(2)3/h8-10,12H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,12-/m0/s1
InChIKeyNYEYYMLUABXDMC-NHCYSSNCSA-N
XLogP0.09
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic 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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18294415
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18295545
(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 42633396
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18294270
(2S)-5-amino-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145456145
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 175738098
(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]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18294294
(2S)-2-amino-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 61173876
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18502292
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18221688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 145456149) is (2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is NYEYYMLUABXDMC-NHCYSSNCSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-5-9(4)12(15)13(19)16-7-11(18)17-10(14(20)21)6-8(2)3/h8-10,12H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,12-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 301.39 g/mol, XLogP of 0.09, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 145456149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).