3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid

C18H25NO4 — CID 103695947

IUPAC3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC1CCCC(C(CC(=O)O)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H25NO4/c1-13-6-5-9-15(10-13)16(11-17(20)21)19-18(22)23-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,19,22)(H,20,21)
InChIKeyPZUDAWQSKUPJTA-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.58
Rot. Bonds6

About 3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid

3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103695947) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103695947
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC1CCCC(C(CC(=O)O)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H25NO4/c1-13-6-5-9-15(10-13)16(11-17(20)21)19-18(22)23-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,19,22)(H,20,21)
InChIKeyPZUDAWQSKUPJTA-UHFFFAOYSA-N
XLogP3.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid
CID 104941327
(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941288
(3S)-3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
CID 93481104
3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
CID 22309390
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104575616
(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481111
3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103873100
benzyl N-[(3-methylcyclohexyl)methyl]carbamate
CID 130157820
benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate
CID 178159822

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 103695947) is 3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid is CC1CCCC(C(CC(=O)O)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PZUDAWQSKUPJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13-6-5-9-15(10-13)16(11-17(20)21)19-18(22)23-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103695947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).