ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate

C13H16BrClN2O4 — CID 59984237

IUPACethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CN)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C13H16BrClN2O4/c1-2-21-12(19)5-10(17-11(18)6-16)8-3-7(14)4-9(15)13(8)20/h3-4,10,20H,2,5-6,16H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyTXIBZTIAAVDQAR-JTQLQIEISA-N
MW379.64 g/mol
LogP1.88
Rot. Bonds6

About ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate

ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate (PubChem CID 59984237) has the molecular formula C13H16BrClN2O4 and a molecular weight of 379.64 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate
PubChem CID59984237
Molecular FormulaC13H16BrClN2O4
Molecular Weight379.64 g/mol
Exact Mass378.00
IUPAC Nameethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CN)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C13H16BrClN2O4/c1-2-21-12(19)5-10(17-11(18)6-16)8-3-7(14)4-9(15)13(8)20/h3-4,10,20H,2,5-6,16H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyTXIBZTIAAVDQAR-JTQLQIEISA-N
XLogP1.88
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.64
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
CID 57162274
ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate
CID 130349957
methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 18518152
ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate
CID 54698700
ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 59984220
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171253275
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 117472465
ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 20619323
4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
CID 130792580
ethyl 3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 20619340

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate (CID 59984237) is ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate is CCOC(=O)C[C@H](NC(=O)CN)c1cc(Br)cc(Cl)c1O.
What is the InChIKey of ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate?
The InChIKey is TXIBZTIAAVDQAR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrClN2O4/c1-2-21-12(19)5-10(17-11(18)6-16)8-3-7(14)4-9(15)13(8)20/h3-4,10,20H,2,5-6,16H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate?
ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate has a molecular weight of 379.64 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 59984237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).