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

C16H29NO4 — CID 119360863

IUPAC(2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)OC1CCCCCC1)C(=O)O
InChIInChI=1S/C16H29NO4/c1-11(2)10-14(16(19)20)17-15(18)12(3)21-13-8-6-4-5-7-9-13/h11-14H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1
InChIKeyNCRUXXWYAUPXKG-PYMCNQPYSA-N
MW299.41 g/mol
LogP2.73
Rot. Bonds7

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

(2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid (PubChem CID 119360863) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid
PubChem CID119360863
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name(2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)OC1CCCCCC1)C(=O)O
InChIInChI=1S/C16H29NO4/c1-11(2)10-14(16(19)20)17-15(18)12(3)21-13-8-6-4-5-7-9-13/h11-14H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1
InChIKeyNCRUXXWYAUPXKG-PYMCNQPYSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-cyclopentyloxybutanoylamino)-4-methylpentanoic acid
CID 122065074
(E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid
CID 120694238
N-(1-amino-4-methylpentan-2-yl)-2-cycloheptyloxypropanamide;hydrochloride
CID 119587975
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
(2R)-2-(2-cycloheptyloxypropanoylamino)-2-phenylacetic acid
CID 119367577
(2R)-N-[(2S)-butan-2-yl]-2-[[(2R)-2-cycloheptyloxypropanoyl]amino]propanamide
CID 97095706
(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid
CID 81451503
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933
(2R)-2-[[cyclohexyl(ethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976340
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
2-[(3-methoxy-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 119188229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid (CID 119360863) is (2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C(C)OC1CCCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid?
The InChIKey is NCRUXXWYAUPXKG-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-11(2)10-14(16(19)20)17-15(18)12(3)21-13-8-6-4-5-7-9-13/h11-14H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid?
(2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid has a molecular weight of 299.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 119360863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).