(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid

C16H30N2O3 — CID 61449453

IUPAC(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCCC1CCC(N(C)C(=O)N[C@H](C(=O)O)C(C)CC)CC1
InChIInChI=1S/C16H30N2O3/c1-5-11(3)14(15(19)20)17-16(21)18(4)13-9-7-12(6-2)8-10-13/h11-14H,5-10H2,1-4H3,(H,17,21)(H,19,20)/t11?,12?,13?,14-/m0/s1
InChIKeyFQVZGXWBRILVPD-XOZUOACSSA-N
MW298.43 g/mol
LogP3.10
Rot. Bonds6

About (2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid

(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid (PubChem CID 61449453) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
PubChem CID61449453
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCCC1CCC(N(C)C(=O)N[C@H](C(=O)O)C(C)CC)CC1
InChIInChI=1S/C16H30N2O3/c1-5-11(3)14(15(19)20)17-16(21)18(4)13-9-7-12(6-2)8-10-13/h11-14H,5-10H2,1-4H3,(H,17,21)(H,19,20)/t11?,12?,13?,14-/m0/s1
InChIKeyFQVZGXWBRILVPD-XOZUOACSSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196193
3-methyl-2-[[methyl(piperidin-4-yl)carbamoyl]amino]pentanoic acid
CID 61408349
(2S)-2-[[cyclopropyl(cyclopropylmethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64520008
(2R)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 80756492
(2R)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826727
2-[(4-ethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 61468155
(2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 63718119
(2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 62854240
2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid
CID 65223298
2-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-3-methylpentanoic acid
CID 78974444
(2S)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61455510
(2S)-2-[(4-ethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 61422004

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid (CID 61449453) is (2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid is CCC1CCC(N(C)C(=O)N[C@H](C(=O)O)C(C)CC)CC1.
What is the InChIKey of (2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is FQVZGXWBRILVPD-XOZUOACSSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-5-11(3)14(15(19)20)17-16(21)18(4)13-9-7-12(6-2)8-10-13/h11-14H,5-10H2,1-4H3,(H,17,21)(H,19,20)/t11?,12?,13?,14-/m0/s1.
What are the key properties of (2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 298.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61449453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).