(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid

C15H28N2O4 — CID 63834591

IUPAC(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCOC1CCCCC1)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-3-11(2)13(14(18)19)17-15(20)16-9-10-21-12-7-5-4-6-8-12/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-,13-/m0/s1
InChIKeyKCPAEFWLQMOCBG-AAEUAGOBSA-N
MW300.40 g/mol
LogP2.13
Rot. Bonds8

About (2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid

(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 63834591) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid
PubChem CID63834591
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCOC1CCCCC1)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-3-11(2)13(14(18)19)17-15(20)16-9-10-21-12-7-5-4-6-8-12/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-,13-/m0/s1
InChIKeyKCPAEFWLQMOCBG-AAEUAGOBSA-N
XLogP2.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylbutanoic acid
CID 63834422
(2R)-2-(2-cyclohexyloxyethylcarbamoylamino)propanoic acid
CID 78952396
(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid
CID 61206115
2-(2-cyclohexyloxyethylcarbamoylamino)-3-methoxypropanoic acid
CID 81081378
4-(2-cyclopentyloxyethylcarbamoylamino)-2-methylbutanoic acid
CID 80540968
2-[(2-cyclohexyloxyethylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 65226521
2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687
(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
CID 113363354
2-(2-cyclopentyloxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 63833349
1-(2-cyclohexyloxyethyl)-3-methylurea
CID 115588478
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
(2R)-2-amino-N-(2-cycloheptyloxyethyl)propanamide;hydrochloride
CID 119325372

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid (CID 63834591) is (2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)NCCOC1CCCCC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is KCPAEFWLQMOCBG-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-3-11(2)13(14(18)19)17-15(20)16-9-10-21-12-7-5-4-6-8-12/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-,13-/m0/s1.
What are the key properties of (2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 300.40 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 63834591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).