3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

C20H22N2O5S — CID 113235906

IUPAC3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(CCSCC(NC(=O)OCc1ccccc1)C(=O)O)Nc1ccccc1
InChIInChI=1S/C20H22N2O5S/c23-18(21-16-9-5-2-6-10-16)11-12-28-14-17(19(24)25)22-20(26)27-13-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,21,23)(H,22,26)(H,24,25)
InChIKeyWAIFWWUCUAVLBJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.13
Rot. Bonds10

About 3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 113235906) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID113235906
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(CCSCC(NC(=O)OCc1ccccc1)C(=O)O)Nc1ccccc1
InChIInChI=1S/C20H22N2O5S/c23-18(21-16-9-5-2-6-10-16)11-12-28-14-17(19(24)25)22-20(26)27-13-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,21,23)(H,22,26)(H,24,25)
InChIKeyWAIFWWUCUAVLBJ-UHFFFAOYSA-N
XLogP3.13
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
CID 61142275
benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 139643103
3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235909
3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103878892
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104930590
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505

Frequently Asked Questions

What is the IUPAC name of 3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 113235906) is 3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(CCSCC(NC(=O)OCc1ccccc1)C(=O)O)Nc1ccccc1.
What is the InChIKey of 3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is WAIFWWUCUAVLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-18(21-16-9-5-2-6-10-16)11-12-28-14-17(19(24)25)22-20(26)27-13-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,21,23)(H,22,26)(H,24,25).
What are the key properties of 3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 402.47 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 113235906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).