(2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid

C23H20ClN3O4 — CID 166627646

IUPAC(2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1
InChIInChI=1S/C23H20ClN3O4/c24-21-16(15-5-2-1-3-6-15)7-4-8-18(21)26-22-17-10-9-14(11-20(17)31-27-22)12-25-19(13-28)23(29)30/h1-11,19,25,28H,12-13H2,(H,26,27)(H,29,30)/t19-/m0/s1
InChIKeySIZRRPWRHHRNSW-IBGZPJMESA-N
MW437.88 g/mol
LogP4.43
Rot. Bonds8

About (2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166627646) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is (2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid
PubChem CID166627646
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name(2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1
InChIInChI=1S/C23H20ClN3O4/c24-21-16(15-5-2-1-3-6-15)7-4-8-18(21)26-22-17-10-9-14(11-20(17)31-27-22)12-25-19(13-28)23(29)30/h1-11,19,25,28H,12-13H2,(H,26,27)(H,29,30)/t19-/m0/s1
InChIKeySIZRRPWRHHRNSW-IBGZPJMESA-N
XLogP4.43
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid (CID 166627646) is (2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1.
What is the InChIKey of (2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is SIZRRPWRHHRNSW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20ClN3O4/c24-21-16(15-5-2-1-3-6-15)7-4-8-18(21)26-22-17-10-9-14(11-20(17)31-27-22)12-25-19(13-28)23(29)30/h1-11,19,25,28H,12-13H2,(H,26,27)(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 437.88 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166627646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).