(2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid

C15H28N2O4 — CID 120694809

IUPAC(2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid
SMILESCCCC(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-5-6-11(4)8-13(18)16-9-14(19)17-12(15(20)21)7-10(2)3/h10-12H,5-9H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t11?,12-/m0/s1
InChIKeyQUVSYBXAUCTKJM-KIYNQFGBSA-N
MW300.40 g/mol
LogP1.54
Rot. Bonds10

About (2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid (PubChem CID 120694809) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid
PubChem CID120694809
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name(2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid
SMILESCCCC(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-5-6-11(4)8-13(18)16-9-14(19)17-12(15(20)21)7-10(2)3/h10-12H,5-9H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t11?,12-/m0/s1
InChIKeyQUVSYBXAUCTKJM-KIYNQFGBSA-N
XLogP1.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119363291
4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119188349
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
4-methyl-2-(2-methylpentylcarbamoylamino)pentanoic acid
CID 55055578
(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid
CID 78976964
(2S)-2-(3,5-dimethylhexanoylamino)hexanoic acid
CID 120614230
4-methyl-2-(2-methylpentanoylamino)pentanoic acid
CID 43209722
2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82010708
(2R)-2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82012413
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid
CID 61202686
(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 145456149

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid (CID 120694809) is (2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid is CCCC(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid?
The InChIKey is QUVSYBXAUCTKJM-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-5-6-11(4)8-13(18)16-9-14(19)17-12(15(20)21)7-10(2)3/h10-12H,5-9H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t11?,12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid is sourced from PubChem (CID 120694809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).