3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C16H21NO4S — CID 103696667

IUPAC3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESC=C(CC)CSCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-3-12(2)10-22-11-14(15(18)19)17-16(20)21-9-13-7-5-4-6-8-13/h4-8,14H,2-3,9-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyJWMGQNQKBOXCHW-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.07
Rot. Bonds9

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

3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103696667) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103696667
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESC=C(CC)CSCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-3-12(2)10-22-11-14(15(18)19)17-16(20)21-9-13-7-5-4-6-8-13/h4-8,14H,2-3,9-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyJWMGQNQKBOXCHW-UHFFFAOYSA-N
XLogP3.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235909
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445
3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104930590
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 10840040
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235906
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 103696667) is 3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid is C=C(CC)CSCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is JWMGQNQKBOXCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-12(2)10-22-11-14(15(18)19)17-16(20)21-9-13-7-5-4-6-8-13/h4-8,14H,2-3,9-11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 323.41 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103696667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).