(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid

C13H18N2O4S — CID 61142080

IUPAC(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
SMILESCOc1ccccc1NC(=O)CCSC[C@H](N)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-19-11-5-3-2-4-10(11)15-12(16)6-7-20-8-9(14)13(17)18/h2-5,9H,6-8,14H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyWXIGPULNBMHRJU-VIFPVBQESA-N
MW298.36 g/mol
LogP1.17
Rot. Bonds8

About (2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid

(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 61142080) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
PubChem CID61142080
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
SMILESCOc1ccccc1NC(=O)CCSC[C@H](N)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-19-11-5-3-2-4-10(11)15-12(16)6-7-20-8-9(14)13(17)18/h2-5,9H,6-8,14H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyWXIGPULNBMHRJU-VIFPVBQESA-N
XLogP1.17
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.17
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

3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
CID 8797275
3-(2-amino-2-methylpropyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 66223813
(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773489
2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
CID 81228987
7-amino-N-(2-methoxyphenyl)heptanamide;hydrochloride
CID 119670519
3-(4-fluorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 30281645
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 1251511
2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385235
N-(2-methoxyphenyl)-3-(methylamino)propanamide
CID 54773589
3-[(3-amino-4-pyridinyl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 43299506
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
N,3-bis(2-methoxyphenyl)propanamide
CID 17394407

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid (CID 61142080) is (2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid is COc1ccccc1NC(=O)CCSC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is WXIGPULNBMHRJU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-11-5-3-2-4-10(11)15-12(16)6-7-20-8-9(14)13(17)18/h2-5,9H,6-8,14H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 61142080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).