3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid

C17H15Cl3N2O3 — CID 58143312

IUPAC3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
SMILESNC(C(=O)NC(CC(=O)O)c1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H15Cl3N2O3/c18-11-3-1-9(2-4-11)14(8-15(23)24)22-17(25)16(21)10-5-12(19)7-13(20)6-10/h1-7,14,16H,8,21H2,(H,22,25)(H,23,24)
InChIKeyVUOWJFVAAGZSMF-UHFFFAOYSA-N
MW401.68 g/mol
LogP3.98
Rot. Bonds6

About 3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid

3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid (PubChem CID 58143312) has the molecular formula C17H15Cl3N2O3 and a molecular weight of 401.68 g/mol. Its IUPAC name is 3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
PubChem CID58143312
Molecular FormulaC17H15Cl3N2O3
Molecular Weight401.68 g/mol
Exact Mass400.01
IUPAC Name3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
SMILESNC(C(=O)NC(CC(=O)O)c1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H15Cl3N2O3/c18-11-3-1-9(2-4-11)14(8-15(23)24)22-17(25)16(21)10-5-12(19)7-13(20)6-10/h1-7,14,16H,8,21H2,(H,22,25)(H,23,24)
InChIKeyVUOWJFVAAGZSMF-UHFFFAOYSA-N
XLogP3.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 122483135
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
2-amino-N-[1-(4-chlorophenyl)propyl]-2-phenylacetamide
CID 43704192
3-[(2-aminoacetyl)amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 59080868
(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid
CID 7045314
(3S)-3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 120606635
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid
CID 120531575
(3S)-3-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 717591

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid (CID 58143312) is 3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid is NC(C(=O)NC(CC(=O)O)c1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is VUOWJFVAAGZSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N2O3/c18-11-3-1-9(2-4-11)14(8-15(23)24)22-17(25)16(21)10-5-12(19)7-13(20)6-10/h1-7,14,16H,8,21H2,(H,22,25)(H,23,24).
What are the key properties of 3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid?
3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 401.68 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 58143312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).