(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid

C18H25NO5 — CID 23383098

IUPAC(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid
SMILESCOc1cccc(COC(=O)N[C@@H](CC2CCCCC2)C(=O)O)c1
InChIInChI=1S/C18H25NO5/c1-23-15-9-5-8-14(10-15)12-24-18(22)19-16(17(20)21)11-13-6-3-2-4-7-13/h5,8-10,13,16H,2-4,6-7,11-12H2,1H3,(H,19,22)(H,20,21)/t16-/m0/s1
InChIKeyZFGPNABEYYQFSZ-INIZCTEOSA-N
MW335.40 g/mol
LogP3.35
Rot. Bonds7

About (2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid

(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid (PubChem CID 23383098) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid
PubChem CID23383098
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid
SMILESCOc1cccc(COC(=O)N[C@@H](CC2CCCCC2)C(=O)O)c1
InChIInChI=1S/C18H25NO5/c1-23-15-9-5-8-14(10-15)12-24-18(22)19-16(17(20)21)11-13-6-3-2-4-7-13/h5,8-10,13,16H,2-4,6-7,11-12H2,1H3,(H,19,22)(H,20,21)/t16-/m0/s1
InChIKeyZFGPNABEYYQFSZ-INIZCTEOSA-N
XLogP3.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 156858318
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
1-cyclohexyl-3-(3-methoxyphenyl)propan-2-one
CID 61077701
acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131675536
(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid
CID 66912825
3-cyclopentyl-2-(3-methoxyphenyl)propanoic acid
CID 22315267
benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10005341
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid (CID 23383098) is (2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid is COc1cccc(COC(=O)N[C@@H](CC2CCCCC2)C(=O)O)c1.
What is the InChIKey of (2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid?
The InChIKey is ZFGPNABEYYQFSZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO5/c1-23-15-9-5-8-14(10-15)12-24-18(22)19-16(17(20)21)11-13-6-3-2-4-7-13/h5,8-10,13,16H,2-4,6-7,11-12H2,1H3,(H,19,22)(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid?
(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 23383098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).