(2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H24N2O4S — CID 68818293

IUPAC(2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(SCc1ccc(N)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24N2O4S/c1-10(23-9-11-5-7-12(17)8-6-11)13(14(19)20)18-15(21)22-16(2,3)4/h5-8,10,13H,9,17H2,1-4H3,(H,18,21)(H,19,20)/t10?,13-/m0/s1
InChIKeyPRTFRUTVXLXWIH-HQVZTVAUSA-N
MW340.45 g/mol
LogP2.87
Rot. Bonds6

About (2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 68818293) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is (2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID68818293
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name(2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(SCc1ccc(N)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24N2O4S/c1-10(23-9-11-5-7-12(17)8-6-11)13(14(19)20)18-15(21)22-16(2,3)4/h5-8,10,13H,9,17H2,1-4H3,(H,18,21)(H,19,20)/t10?,13-/m0/s1
InChIKeyPRTFRUTVXLXWIH-HQVZTVAUSA-N
XLogP2.87
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91872587
(2S,3R)-3-(4-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 24720911
(2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 15747431
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 90941469
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
tert-butyl N-[1-(4-aminophenyl)-2-methylpropan-2-yl]carbamate
CID 11369088
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 68818293) is (2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(SCc1ccc(N)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is PRTFRUTVXLXWIH-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-10(23-9-11-5-7-12(17)8-6-11)13(14(19)20)18-15(21)22-16(2,3)4/h5-8,10,13H,9,17H2,1-4H3,(H,18,21)(H,19,20)/t10?,13-/m0/s1.
What are the key properties of (2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 340.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 68818293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).