(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid

C14H28N2O4 — CID 88665450

IUPAC(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C14H28N2O4/c1-8(2)5-10(15)14(20)16-11(6-9(3)4)12(17)7-13(18)19/h8-12,17H,5-7,15H2,1-4H3,(H,16,20)(H,18,19)/t10-,11-,12-/m0/s1
InChIKeySYYOKWUIRZMMLK-SRVKXCTJSA-N
MW288.39 g/mol
LogP0.73
Rot. Bonds9

About (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid

(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid (PubChem CID 88665450) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
PubChem CID88665450
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C14H28N2O4/c1-8(2)5-10(15)14(20)16-11(6-9(3)4)12(17)7-13(18)19/h8-12,17H,5-7,15H2,1-4H3,(H,16,20)(H,18,19)/t10-,11-,12-/m0/s1
InChIKeySYYOKWUIRZMMLK-SRVKXCTJSA-N
XLogP0.73
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-fluoro-4-hydroxypentanoic acid
CID 22986894
azane;(3S,4S)-4-hydrazinyl-3-hydroxy-6-methylheptanoic acid
CID 158383672
(2S)-2-amino-4-methyl-N-(2-methylpentan-3-yl)pentanamide
CID 61470844
(3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid
CID 172551344
2-amino-4-methyl-N-(2-methylpentan-3-yl)pentanamide
CID 61472316
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 104903192
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid
CID 22703646
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
(2S)-2-amino-N-(4-amino-4-oxobutan-2-yl)-4-methylpentanamide
CID 103812202
azane;(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 135397151
5-[[(2R)-2-amino-4-methylpentanoyl]amino]hexanoic acid
CID 104903890

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid (CID 88665450) is (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The InChIKey is SYYOKWUIRZMMLK-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-8(2)5-10(15)14(20)16-11(6-9(3)4)12(17)7-13(18)19/h8-12,17H,5-7,15H2,1-4H3,(H,16,20)(H,18,19)/t10-,11-,12-/m0/s1.
What are the key properties of (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid has a molecular weight of 288.39 g/mol, XLogP of 0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 88665450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).