2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid

C19H27NO5 — CID 23045682

IUPAC2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid
SMILESO=C(O)CN(CC(CO)C1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c21-13-17(16-9-5-2-6-10-16)11-20(12-18(22)23)19(24)25-14-15-7-3-1-4-8-15/h1,3-4,7-8,16-17,21H,2,5-6,9-14H2,(H,22,23)
InChIKeyMVCAZHSFLWLLFW-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.90
Rot. Bonds8

About 2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid

2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid (PubChem CID 23045682) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid
PubChem CID23045682
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid
SMILESO=C(O)CN(CC(CO)C1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c21-13-17(16-9-5-2-6-10-16)11-20(12-18(22)23)19(24)25-14-15-7-3-1-4-8-15/h1,3-4,7-8,16-17,21H,2,5-6,9-14H2,(H,22,23)
InChIKeyMVCAZHSFLWLLFW-UHFFFAOYSA-N
XLogP2.90
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-3-phenylpropan-1-ol
CID 82936977
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate
CID 58369233
benzyl N-[(2S)-2-cyclohexylpent-4-enyl]carbamate
CID 160872437
benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649
2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid
CID 167395609
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
benzyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 131198455
2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid
CID 158690985

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid?
The IUPAC name of 2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid (CID 23045682) is 2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid is O=C(O)CN(CC(CO)C1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid?
The InChIKey is MVCAZHSFLWLLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c21-13-17(16-9-5-2-6-10-16)11-20(12-18(22)23)19(24)25-14-15-7-3-1-4-8-15/h1,3-4,7-8,16-17,21H,2,5-6,9-14H2,(H,22,23).
What are the key properties of 2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid?
2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid has a molecular weight of 349.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid is sourced from PubChem (CID 23045682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).