3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid

C19H27ClN2O5 — CID 135187648

IUPAC3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid
SMILESCC(C)OC(=O)C(C(=O)N(N)C(c1ccc(Cl)cc1)C(C)C(=O)O)C(C)C
InChIInChI=1S/C19H27ClN2O5/c1-10(2)15(19(26)27-11(3)4)17(23)22(21)16(12(5)18(24)25)13-6-8-14(20)9-7-13/h6-12,15-16H,21H2,1-5H3,(H,24,25)
InChIKeyVJSCBGGINUMPDY-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.03
Rot. Bonds8

About 3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid

3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid (PubChem CID 135187648) has the molecular formula C19H27ClN2O5 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid
PubChem CID135187648
Molecular FormulaC19H27ClN2O5
Molecular Weight398.89 g/mol
Exact Mass398.16
IUPAC Name3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid
SMILESCC(C)OC(=O)C(C(=O)N(N)C(c1ccc(Cl)cc1)C(C)C(=O)O)C(C)C
InChIInChI=1S/C19H27ClN2O5/c1-10(2)15(19(26)27-11(3)4)17(23)22(21)16(12(5)18(24)25)13-6-8-14(20)9-7-13/h6-12,15-16H,21H2,1-5H3,(H,24,25)
InChIKeyVJSCBGGINUMPDY-UHFFFAOYSA-N
XLogP3.03
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate
CID 174932581
dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 132527286
(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid
CID 156800867
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoic acid
CID 68768818
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate
CID 158303860
3-(dimethylamino)-2-methyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116908070
[(1S)-1-(4-chlorophenyl)ethyl] carbamate
CID 174363782
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
CID 62627629
(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935
2-amino-2-(4-chlorophenyl)-N-methylacetohydrazide
CID 116848886

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid?
The IUPAC name of 3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid (CID 135187648) is 3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid is CC(C)OC(=O)C(C(=O)N(N)C(c1ccc(Cl)cc1)C(C)C(=O)O)C(C)C.
What is the InChIKey of 3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid?
The InChIKey is VJSCBGGINUMPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5/c1-10(2)15(19(26)27-11(3)4)17(23)22(21)16(12(5)18(24)25)13-6-8-14(20)9-7-13/h6-12,15-16H,21H2,1-5H3,(H,24,25).
What are the key properties of 3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid?
3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid has a molecular weight of 398.89 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 135187648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).