3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid

C21H31NO4 — CID 104575616

IUPAC3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)C1CCC(C(CC(=O)O)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H31NO4/c1-21(2,3)17-11-9-16(10-12-17)18(13-19(23)24)22-20(25)26-14-15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyYLNJRTMJDFJEKX-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.61
Rot. Bonds6

About 3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid

3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 104575616) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID104575616
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)C1CCC(C(CC(=O)O)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H31NO4/c1-21(2,3)17-11-9-16(10-12-17)18(13-19(23)24)22-20(25)26-14-15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyYLNJRTMJDFJEKX-UHFFFAOYSA-N
XLogP4.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
(3S)-3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
CID 93481104
3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
CID 22309390
3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103695947
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481111
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941288
3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103873100
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
benzyl N-(2-hydroxy-1-piperidin-4-ylethyl)carbamate
CID 142520241

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 104575616) is 3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid is CC(C)(C)C1CCC(C(CC(=O)O)NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is YLNJRTMJDFJEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-21(2,3)17-11-9-16(10-12-17)18(13-19(23)24)22-20(25)26-14-15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 361.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 104575616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).