(3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid

C19H19BrN2O6 — CID 1271461

IUPAC(3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid
SMILESCOc1cc([C@@H](CC(=O)O)NC(=O)c2ccccc2Br)ccc1OCC(N)=O
InChIInChI=1S/C19H19BrN2O6/c1-27-16-8-11(6-7-15(16)28-10-17(21)23)14(9-18(24)25)22-19(26)12-4-2-3-5-13(12)20/h2-8,14H,9-10H2,1H3,(H2,21,23)(H,22,26)(H,24,25)/t14-/m1/s1
InChIKeyXLZDLSBJHDKPFJ-CQSZACIVSA-N
MW451.27 g/mol
LogP2.27
Rot. Bonds9

About (3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid

(3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid (PubChem CID 1271461) has the molecular formula C19H19BrN2O6 and a molecular weight of 451.27 g/mol. Its IUPAC name is (3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid
PubChem CID1271461
Molecular FormulaC19H19BrN2O6
Molecular Weight451.27 g/mol
Exact Mass450.04
IUPAC Name(3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid
SMILESCOc1cc([C@@H](CC(=O)O)NC(=O)c2ccccc2Br)ccc1OCC(N)=O
InChIInChI=1S/C19H19BrN2O6/c1-27-16-8-11(6-7-15(16)28-10-17(21)23)14(9-18(24)25)22-19(26)12-4-2-3-5-13(12)20/h2-8,14H,9-10H2,1H3,(H2,21,23)(H,22,26)(H,24,25)/t14-/m1/s1
InChIKeyXLZDLSBJHDKPFJ-CQSZACIVSA-N
XLogP2.27
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 1271460
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-phenylacetyl)amino]propanoate
CID 3465786
2-bromo-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
CID 46416040
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
3-(3,4-dimethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 3511694
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 6926618
4-(2-amino-2-oxoethoxy)-N-[(4-chlorophenyl)-phenylmethyl]-3-methoxybenzamide
CID 55414528
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254
3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69225556
(3R)-3-(3,4-dimethoxyphenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 97209274
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid?
The IUPAC name of (3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid (CID 1271461) is (3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid.
What is the SMILES notation for (3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid?
The canonical SMILES for (3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid is COc1cc([C@@H](CC(=O)O)NC(=O)c2ccccc2Br)ccc1OCC(N)=O.
What is the InChIKey of (3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid?
The InChIKey is XLZDLSBJHDKPFJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19BrN2O6/c1-27-16-8-11(6-7-15(16)28-10-17(21)23)14(9-18(24)25)22-19(26)12-4-2-3-5-13(12)20/h2-8,14H,9-10H2,1H3,(H2,21,23)(H,22,26)(H,24,25)/t14-/m1/s1.
What are the key properties of (3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid?
(3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid has a molecular weight of 451.27 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid is sourced from PubChem (CID 1271461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).