ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate

C24H22BrClN2O3 — CID 1373172

IUPACethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
SMILESCCOC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H22BrClN2O3/c1-2-31-22(29)15-27-23(16-7-4-3-5-8-16)20-14-18(25)11-12-21(20)28-24(30)17-9-6-10-19(26)13-17/h3-14,23,27H,2,15H2,1H3,(H,28,30)/t23-/m0/s1
InChIKeySLCAWLLNSLAEJA-QHCPKHFHSA-N
MW501.81 g/mol
LogP5.60
Rot. Bonds8

About ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate

ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate (PubChem CID 1373172) has the molecular formula C24H22BrClN2O3 and a molecular weight of 501.81 g/mol. Its IUPAC name is ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
PubChem CID1373172
Molecular FormulaC24H22BrClN2O3
Molecular Weight501.81 g/mol
Exact Mass500.05
IUPAC Nameethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
SMILESCCOC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H22BrClN2O3/c1-2-31-22(29)15-27-23(16-7-4-3-5-8-16)20-14-18(25)11-12-21(20)28-24(30)17-9-6-10-19(26)13-17/h3-14,23,27H,2,15H2,1H3,(H,28,30)/t23-/m0/s1
InChIKeySLCAWLLNSLAEJA-QHCPKHFHSA-N
XLogP5.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.81
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium
CID 5080723
methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 1373152
ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1116695
methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354246
methyl 2-[[(R)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354248
ethyl 2-[[(2-amino-5-chlorophenyl)-phenylmethyl]amino]acetate
CID 13174365
N-[4-chloro-2-[(R)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
CID 1162895
N-[4-chloro-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
CID 1162893
N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide
CID 1162899
methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate
CID 3108120
methyl 2-[[(R)-(2-acetamido-5-chlorophenyl)-phenylmethyl]amino]acetate
CID 788320
methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
CID 3108128

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate (CID 1373172) is ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate is CCOC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The InChIKey is SLCAWLLNSLAEJA-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22BrClN2O3/c1-2-31-22(29)15-27-23(16-7-4-3-5-8-16)20-14-18(25)11-12-21(20)28-24(30)17-9-6-10-19(26)13-17/h3-14,23,27H,2,15H2,1H3,(H,28,30)/t23-/m0/s1.
What are the key properties of ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate has a molecular weight of 501.81 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 1373172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).