3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid

C16H21NO4S — CID 22309390

IUPAC3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C1CCSCC1
InChIInChI=1S/C16H21NO4S/c18-15(19)10-14(13-6-8-22-9-7-13)17-16(20)21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,20)(H,18,19)
InChIKeyYABGHMBXEFZPGP-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.90
Rot. Bonds6

About 3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid

3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid (PubChem CID 22309390) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
PubChem CID22309390
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C1CCSCC1
InChIInChI=1S/C16H21NO4S/c18-15(19)10-14(13-6-8-22-9-7-13)17-16(20)21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,20)(H,18,19)
InChIKeyYABGHMBXEFZPGP-UHFFFAOYSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
CID 93481104
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104575616
3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103695947
(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481111
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
(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-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid?
The IUPAC name of 3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid (CID 22309390) is 3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid.
What is the SMILES notation for 3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid?
The canonical SMILES for 3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)C1CCSCC1.
What is the InChIKey of 3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid?
The InChIKey is YABGHMBXEFZPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-15(19)10-14(13-6-8-22-9-7-13)17-16(20)21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,20)(H,18,19).
What are the key properties of 3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid?
3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid is sourced from PubChem (CID 22309390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).