(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid

C17H21NO4 — CID 93481111

IUPAC(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)[C@@H]1CC=CCC1
InChIInChI=1S/C17H21NO4/c19-16(20)11-15(14-9-5-2-6-10-14)18-17(21)22-12-13-7-3-1-4-8-13/h1-5,7-8,14-15H,6,9-12H2,(H,18,21)(H,19,20)/t14-,15+/m1/s1
InChIKeyTTYJUEURHMIVIQ-CABCVRRESA-N
MW303.36 g/mol
LogP3.11
Rot. Bonds6

About (3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid

(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 93481111) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID93481111
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)[C@@H]1CC=CCC1
InChIInChI=1S/C17H21NO4/c19-16(20)11-15(14-9-5-2-6-10-14)18-17(21)22-12-13-7-3-1-4-8-13/h1-5,7-8,14-15H,6,9-12H2,(H,18,21)(H,19,20)/t14-,15+/m1/s1
InChIKeyTTYJUEURHMIVIQ-CABCVRRESA-N
XLogP3.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104575616
(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941288
(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
benzyl N-(2-hydroxy-1-piperidin-4-ylethyl)carbamate
CID 142520241
3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103873100
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid (CID 93481111) is (3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(O)C[C@H](NC(=O)OCc1ccccc1)[C@@H]1CC=CCC1.
What is the InChIKey of (3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is TTYJUEURHMIVIQ-CABCVRRESA-N. The full InChI is InChI=1S/C17H21NO4/c19-16(20)11-15(14-9-5-2-6-10-14)18-17(21)22-12-13-7-3-1-4-8-13/h1-5,7-8,14-15H,6,9-12H2,(H,18,21)(H,19,20)/t14-,15+/m1/s1.
What are the key properties of (3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid?
(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 303.36 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 93481111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).