ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate

C21H31BrN2O5 — CID 57173020

IUPACethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(CC(=O)OC(=O)[C@@H](N)C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H31BrN2O5/c1-6-28-20(26)17(11-13(2)3)24(16-9-7-15(22)8-10-16)12-18(25)29-21(27)19(23)14(4)5/h7-10,13-14,17,19H,6,11-12,23H2,1-5H3/t17-,19-/m0/s1
InChIKeyAGZMVOVCLQIKRS-HKUYNNGSSA-N
MW471.39 g/mol
LogP3.29
Rot. Bonds10

About ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate

ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate (PubChem CID 57173020) has the molecular formula C21H31BrN2O5 and a molecular weight of 471.39 g/mol. Its IUPAC name is ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate
PubChem CID57173020
Molecular FormulaC21H31BrN2O5
Molecular Weight471.39 g/mol
Exact Mass470.14
IUPAC Nameethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(CC(=O)OC(=O)[C@@H](N)C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H31BrN2O5/c1-6-28-20(26)17(11-13(2)3)24(16-9-7-15(22)8-10-16)12-18(25)29-21(27)19(23)14(4)5/h7-10,13-14,17,19H,6,11-12,23H2,1-5H3/t17-,19-/m0/s1
InChIKeyAGZMVOVCLQIKRS-HKUYNNGSSA-N
XLogP3.29
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-(4-Bromoanilino)-2-oxoethyl] 2-acetamidopropanoate
CID 2894495
(S)-2-[3-(3-Bromo-phenyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 943603
tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate
CID 71526101
Ethyl [(4-bromophenyl)amino]acetate
CID 302643
tert-butyl (2S)-2-{[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} pentanoate
CID 71525826
tert-butyl {[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanoyl](methyl)amino} acetate
CID 90396508
tert-butyl (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoate
CID 177647388
methyl N-(4-bromophenyl)glycinate
CID 974071
[2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate
CID 4055896
Diethyl[(4-bromophenyl)amino]propanedioate
CID 246650
Alanine, N-(4-bromophenyl)-, ethyl ester
CID 13532088
methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate
CID 58438157

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate (CID 57173020) is ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)N(CC(=O)OC(=O)[C@@H](N)C(C)C)c1ccc(Br)cc1.
What is the InChIKey of ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate?
The InChIKey is AGZMVOVCLQIKRS-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H31BrN2O5/c1-6-28-20(26)17(11-13(2)3)24(16-9-7-15(22)8-10-16)12-18(25)29-21(27)19(23)14(4)5/h7-10,13-14,17,19H,6,11-12,23H2,1-5H3/t17-,19-/m0/s1.
What are the key properties of ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate?
ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate has a molecular weight of 471.39 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate is sourced from PubChem (CID 57173020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).