(2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid

C16H29NO3 — CID 40965482

IUPAC(2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CCC(C(C)C)CC1)C(=O)O
InChIInChI=1S/C16H29NO3/c1-10(2)9-14(16(19)20)17-15(18)13-7-5-12(6-8-13)11(3)4/h10-14H,5-9H2,1-4H3,(H,17,18)(H,19,20)/t12?,13?,14-/m0/s1
InChIKeyQHUAAMGUBNFGQB-RUXDESIVSA-N
MW283.41 g/mol
LogP3.06
Rot. Bonds6

About (2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid

(2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid (PubChem CID 40965482) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid
PubChem CID40965482
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CCC(C(C)C)CC1)C(=O)O
InChIInChI=1S/C16H29NO3/c1-10(2)9-14(16(19)20)17-15(18)13-7-5-12(6-8-13)11(3)4/h10-14H,5-9H2,1-4H3,(H,17,18)(H,19,20)/t12?,13?,14-/m0/s1
InChIKeyQHUAAMGUBNFGQB-RUXDESIVSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-6-amino-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoic acid
CID 444447
Stearoyl Leucine
CID 203427
Palmitoyl Isoleucine
CID 14993927
(S)-4-Methyl-2-(2-oxohexadecanamido)pentanoic acid
CID 51346870
2-(Cyclohexylformamido)-3-methylbutanoic acid
CID 2958090
2-[(1-Adamantylacetyl)amino]-3-methylbutanoic acid
CID 3241135
2-[(4-Hexylcyclohexyl)formamido]-3-methylbutanoic acid
CID 15987950
(2S)-2-(Adamantanylcarbonylamino)-4-methylpentanoic acid
CID 510499
N-Palmitoyl leucine
CID 14993928
N-Stearoyl valine
CID 14809078
N-(Hydroxy(1-methyl-4-(4-methylpentyl)cyclohexyl)methylidene)glycine
CID 3053407
Pristanoylglycine
CID 53481664

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid (CID 40965482) is (2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)C1CCC(C(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid?
The InChIKey is QHUAAMGUBNFGQB-RUXDESIVSA-N. The full InChI is InChI=1S/C16H29NO3/c1-10(2)9-14(16(19)20)17-15(18)13-7-5-12(6-8-13)11(3)4/h10-14H,5-9H2,1-4H3,(H,17,18)(H,19,20)/t12?,13?,14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]pentanoic acid is sourced from PubChem (CID 40965482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).