(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid

C14H25NO3 — CID 22872515

IUPAC(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CCCCCC1)C(=O)O
InChIInChI=1S/C14H25NO3/c1-10(2)9-12(14(17)18)15-13(16)11-7-5-3-4-6-8-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyUGSRILLBMPDOOR-LBPRGKRZSA-N
MW255.36 g/mol
LogP2.57
Rot. Bonds5

About (2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid

(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid (PubChem CID 22872515) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
PubChem CID22872515
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CCCCCC1)C(=O)O
InChIInChI=1S/C14H25NO3/c1-10(2)9-12(14(17)18)15-13(16)11-7-5-3-4-6-8-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyUGSRILLBMPDOOR-LBPRGKRZSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2R)-2-[3-(cyclohexanecarbonylamino)butanoylamino]-4-methylpentanoic acid
CID 119363720
(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 122126117
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 63045913
(2R)-4-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119364788
(2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 119360995
(2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 78975872
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
2-[3-(cyclopentanecarbonylamino)propanoylamino]-4-methylpentanoic acid
CID 43170171
3-[(1-carboxy-3-methylbutyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid (CID 22872515) is (2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C1CCCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid?
The InChIKey is UGSRILLBMPDOOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25NO3/c1-10(2)9-12(14(17)18)15-13(16)11-7-5-3-4-6-8-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid?
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 22872515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).