(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid

C14H26N2O4 — CID 107405656

IUPAC(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCCC(C)(O)CC1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-10(2)9-11(12(17)18)15-13(19)16-7-4-5-14(3,20)6-8-16/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t11-,14?/m0/s1
InChIKeyFVWFKEXIFDXAGV-ZSOXZCCMSA-N
MW286.37 g/mol
LogP1.43
Rot. Bonds4

About (2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 107405656) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid
PubChem CID107405656
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCCC(C)(O)CC1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-10(2)9-11(12(17)18)15-13(19)16-7-4-5-14(3,20)6-8-16/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t11-,14?/m0/s1
InChIKeyFVWFKEXIFDXAGV-ZSOXZCCMSA-N
XLogP1.43
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid
CID 107405697
(2R)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107567866
(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 78956516
(2R)-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 81115379
3-hydroxy-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 81115681
(2R)-4-hydroxy-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 114005762
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 81115043
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-3-methoxypropanoic acid
CID 81115148
(2R)-2-[(3-hydroxy-3-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 104876769
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62969212
2-cyclopropyl-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetic acid
CID 107405749
(2S)-4-hydroxy-2-[(3-hydroxy-3-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107829254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid (CID 107405656) is (2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N1CCCC(C)(O)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is FVWFKEXIFDXAGV-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-10(2)9-11(12(17)18)15-13(19)16-7-4-5-14(3,20)6-8-16/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t11-,14?/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 107405656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).