2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C20H37N3O5 — CID 87526152

IUPAC2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)O
InChIInChI=1S/C20H37N3O5/c1-7-8-9-15(20(27)28)22-19(26)17(11-13(4)5)23-18(25)16(10-12(2)3)21-14(6)24/h12-13,15-17H,7-11H2,1-6H3,(H,21,24)(H,22,26)(H,23,25)(H,27,28)/t15?,16-,17-/m0/s1
InChIKeyALMQDMPRSWZSDO-BSOSBYQFSA-N
MW399.53 g/mol
LogP1.83
Rot. Bonds13

About 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 87526152) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
PubChem CID87526152
Molecular FormulaC20H37N3O5
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Name2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)O
InChIInChI=1S/C20H37N3O5/c1-7-8-9-15(20(27)28)22-19(26)17(11-13(4)5)23-18(25)16(10-12(2)3)21-14(6)24/h12-13,15-17H,7-11H2,1-6H3,(H,21,24)(H,22,26)(H,23,25)(H,27,28)/t15?,16-,17-/m0/s1
InChIKeyALMQDMPRSWZSDO-BSOSBYQFSA-N
XLogP1.83
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic 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

(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoic acid
CID 134687092
(2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide
CID 18659589
2-(2-acetamidopropanoylamino)hexanoic acid
CID 43469646
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoic acid
CID 102418288
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
CID 10831362
2-acetamidotetracosanoic acid
CID 13224380
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46883591
(2R)-2-(2-ethylhexanoylamino)-4-methylpentanoic acid
CID 78975573
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid
CID 107145488
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 87526152) is 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
The InChIKey is ALMQDMPRSWZSDO-BSOSBYQFSA-N. The full InChI is InChI=1S/C20H37N3O5/c1-7-8-9-15(20(27)28)22-19(26)17(11-13(4)5)23-18(25)16(10-12(2)3)21-14(6)24/h12-13,15-17H,7-11H2,1-6H3,(H,21,24)(H,22,26)(H,23,25)(H,27,28)/t15?,16-,17-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 399.53 g/mol, XLogP of 1.83, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 87526152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).