[(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid

C20H24Cl2N2O3 — CID 118675689

IUPAC[(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C20H24Cl2N2O3/c1-20(2,3)24(19(26)27)11-15(12-7-8-16(21)17(22)10-12)18(25)13-5-4-6-14(23)9-13/h4-10,15,18,25H,11,23H2,1-3H3,(H,26,27)/t15-,18-/m1/s1
InChIKeySMVZYCWKFFXZKS-CRAIPNDOSA-N
MW411.33 g/mol
LogP5.17
Rot. Bonds5

About [(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid

[(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid (PubChem CID 118675689) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is [(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid
PubChem CID118675689
Molecular FormulaC20H24Cl2N2O3
Molecular Weight411.33 g/mol
Exact Mass410.12
IUPAC Name[(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C20H24Cl2N2O3/c1-20(2,3)24(19(26)27)11-15(12-7-8-16(21)17(22)10-12)18(25)13-5-4-6-14(23)9-13/h4-10,15,18,25H,11,23H2,1-3H3,(H,26,27)/t15-,18-/m1/s1
InChIKeySMVZYCWKFFXZKS-CRAIPNDOSA-N
XLogP5.17
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid?
The IUPAC name of [(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid (CID 118675689) is [(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid is CC(C)(C)N(C[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1cccc(N)c1)C(=O)O.
What is the InChIKey of [(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid?
The InChIKey is SMVZYCWKFFXZKS-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3/c1-20(2,3)24(19(26)27)11-15(12-7-8-16(21)17(22)10-12)18(25)13-5-4-6-14(23)9-13/h4-10,15,18,25H,11,23H2,1-3H3,(H,26,27)/t15-,18-/m1/s1.
What are the key properties of [(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid?
[(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid has a molecular weight of 411.33 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 118675689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).