(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C19H26N2O5 — CID 142014823

IUPAC(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)C2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C19H26N2O5/c1-21(2)19(25)26-15-10-8-13(9-11-15)12-16(18(23)24)20-17(22)14-6-4-3-5-7-14/h8-11,14,16H,3-7,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyIVWMQKQMYOHXED-INIZCTEOSA-N
MW362.43 g/mol
LogP2.44
Rot. Bonds6

About (2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 142014823) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID142014823
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)C2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C19H26N2O5/c1-21(2)19(25)26-15-10-8-13(9-11-15)12-16(18(23)24)20-17(22)14-6-4-3-5-7-14/h8-11,14,16H,3-7,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyIVWMQKQMYOHXED-INIZCTEOSA-N
XLogP2.44
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid
CID 56681515
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid
CID 70080019
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901118
2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 143171024
(2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 15922375
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid
CID 89387929
(2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10209256
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
CID 134344790

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 142014823) is (2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)C2CCCCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is IVWMQKQMYOHXED-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-21(2)19(25)26-15-10-8-13(9-11-15)12-16(18(23)24)20-17(22)14-6-4-3-5-7-14/h8-11,14,16H,3-7,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 362.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 142014823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).