(2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid

C17H20Cl2N2O3 — CID 90760905

IUPAC(2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C17H20Cl2N2O3/c1-17(2)11(8-13(18)19)14(17)15(22)21-12(16(23)24)7-9-3-5-10(20)6-4-9/h3-6,8,11-12,14H,7,20H2,1-2H3,(H,21,22)(H,23,24)/t11?,12-,14?/m0/s1
InChIKeyYQNMSHBUWKVKST-LXVYMNJGSA-N
MW371.26 g/mol
LogP2.97
Rot. Bonds6

About (2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid

(2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid (PubChem CID 90760905) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is (2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid
PubChem CID90760905
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name(2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C17H20Cl2N2O3/c1-17(2)11(8-13(18)19)14(17)15(22)21-12(16(23)24)7-9-3-5-10(20)6-4-9/h3-6,8,11-12,14H,7,20H2,1-2H3,(H,21,22)(H,23,24)/t11?,12-,14?/m0/s1
InChIKeyYQNMSHBUWKVKST-LXVYMNJGSA-N
XLogP2.97
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-(4-aminophenyl)-2-(chloroamino)propanoic acid
CID 174772301
cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 677009
methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate
CID 54232427
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
CID 677691
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-naphthalen-1-ylcyclopropane-1-carboxamide
CID 679853
(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613
N-[(2-chloro-4-pyridinyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 11393458
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
(2R)-2-acetamido-3-(4-amino-3-chlorophenyl)propanoic acid
CID 69195883
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid (CID 90760905) is (2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid is CC1(C)C(C=C(Cl)Cl)C1C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid?
The InChIKey is YQNMSHBUWKVKST-LXVYMNJGSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-17(2)11(8-13(18)19)14(17)15(22)21-12(16(23)24)7-9-3-5-10(20)6-4-9/h3-6,8,11-12,14H,7,20H2,1-2H3,(H,21,22)(H,23,24)/t11?,12-,14?/m0/s1.
What are the key properties of (2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid?
(2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid has a molecular weight of 371.26 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 90760905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).