(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C16H23N3O5 — CID 126510981

IUPAC(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCc1ccc(N)cc1NC(=O)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O5/c1-9-5-6-10(17)7-11(9)18-14(22)12(8-13(20)21)19-15(23)24-16(2,3)4/h5-7,12H,8,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)/t12-/m1/s1
InChIKeyIKIBZXNNYLIECY-GFCCVEGCSA-N
MW337.38 g/mol
LogP1.88
Rot. Bonds5

About (3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 126510981) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID126510981
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCc1ccc(N)cc1NC(=O)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O5/c1-9-5-6-10(17)7-11(9)18-14(22)12(8-13(20)21)19-15(23)24-16(2,3)4/h5-7,12H,8,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)/t12-/m1/s1
InChIKeyIKIBZXNNYLIECY-GFCCVEGCSA-N
XLogP1.88
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510982
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
tert-butyl (2S)-3-(4-amino-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056776
ethyl 3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 86801205
ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 99787386
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 146381923
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
CID 130431957
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 126510981) is (3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is Cc1ccc(N)cc1NC(=O)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is IKIBZXNNYLIECY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-9-5-6-10(17)7-11(9)18-14(22)12(8-13(20)21)19-15(23)24-16(2,3)4/h5-7,12H,8,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)/t12-/m1/s1.
What are the key properties of (3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 337.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 126510981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).