3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

C18H25NO4S — CID 103878892

IUPAC3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(CSC1CCCCCC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H25NO4S/c20-17(21)16(13-24-15-10-6-1-2-7-11-15)19-18(22)23-12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,1-2,6-7,10-13H2,(H,19,22)(H,20,21)
InChIKeyXBAPZWXKOLIZBJ-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.82
Rot. Bonds7

About 3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103878892) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103878892
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(CSC1CCCCCC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H25NO4S/c20-17(21)16(13-24-15-10-6-1-2-7-11-15)19-18(22)23-12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,1-2,6-7,10-13H2,(H,19,22)(H,20,21)
InChIKeyXBAPZWXKOLIZBJ-UHFFFAOYSA-N
XLogP3.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.82
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
(2S)-3-cyclobutyloxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 170745120
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
benzyl N-[(2S)-1-cyclohexyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57308056
(2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid
CID 91024830
3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235906
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 103878892) is 3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(CSC1CCCCCC1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is XBAPZWXKOLIZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c20-17(21)16(13-24-15-10-6-1-2-7-11-15)19-18(22)23-12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,1-2,6-7,10-13H2,(H,19,22)(H,20,21).
What are the key properties of 3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 351.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103878892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).