(2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C19H24ClN3O7 — CID 11690768

IUPAC(2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H24ClN3O7/c1-10(21-16(26)17(27)22-12-8-6-5-7-11(12)20)15(25)23-13(18(28)29)9-14(24)30-19(2,3)4/h5-8,10,13H,9H2,1-4H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29)/t10-,13-/m0/s1
InChIKeyUDELAOIFROVJHK-GWCFXTLKSA-N
MW441.87 g/mol
LogP1.08
Rot. Bonds7

About (2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 11690768) has the molecular formula C19H24ClN3O7 and a molecular weight of 441.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID11690768
Molecular FormulaC19H24ClN3O7
Molecular Weight441.87 g/mol
Exact Mass441.13
IUPAC Name(2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H24ClN3O7/c1-10(21-16(26)17(27)22-12-8-6-5-7-11(12)20)15(25)23-13(18(28)29)9-14(24)30-19(2,3)4/h5-8,10,13H,9H2,1-4H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29)/t10-,13-/m0/s1
InChIKeyUDELAOIFROVJHK-GWCFXTLKSA-N
XLogP1.08
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-acetamidopropanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82812995
N-(2-chlorophenyl)-N'-[(1R)-1-phenylethyl]oxamide
CID 2291188
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 138108803
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82813821
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid
CID 57197105
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104982230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 11690768) is (2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is UDELAOIFROVJHK-GWCFXTLKSA-N. The full InChI is InChI=1S/C19H24ClN3O7/c1-10(21-16(26)17(27)22-12-8-6-5-7-11(12)20)15(25)23-13(18(28)29)9-14(24)30-19(2,3)4/h5-8,10,13H,9H2,1-4H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29)/t10-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 441.87 g/mol, XLogP of 1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-(2-chloroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 11690768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).