2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid

C17H22BrNO4 — CID 148880465

IUPAC2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C17H22BrNO4/c1-3-11(2)15(17(23)19-10-16(21)22)9-14(20)8-12-4-6-13(18)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3,(H,19,23)(H,21,22)/t11-,15-/m0/s1
InChIKeyPCYPNBODRKWJJV-NHYWBVRUSA-N
MW384.27 g/mol
LogP2.81
Rot. Bonds9

About 2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid

2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid (PubChem CID 148880465) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is 2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid
PubChem CID148880465
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C17H22BrNO4/c1-3-11(2)15(17(23)19-10-16(21)22)9-14(20)8-12-4-6-13(18)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3,(H,19,23)(H,21,22)/t11-,15-/m0/s1
InChIKeyPCYPNBODRKWJJV-NHYWBVRUSA-N
XLogP2.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanamide
CID 149334203
tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate
CID 146927112
(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
CID 93262777
2-[2-(4-bromophenyl)propanoylamino]acetic acid
CID 120513559
(2R)-N-(2-amino-2-oxoethyl)-5-(4-bromophenyl)-2-(2-methylpropyl)-4-oxopentanamide
CID 152833510
2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid
CID 118096963
(2R)-5-(4-bromophenyl)-N-(2-diethoxyphosphorylethyl)-2-(2-methylpropyl)-4-oxopentanamide
CID 149001589
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670695
2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
CID 54925961
2-(4-bromophenyl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7299572
2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415366

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid (CID 148880465) is 2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid is CC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid?
The InChIKey is PCYPNBODRKWJJV-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-3-11(2)15(17(23)19-10-16(21)22)9-14(20)8-12-4-6-13(18)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3,(H,19,23)(H,21,22)/t11-,15-/m0/s1.
What are the key properties of 2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid?
2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid has a molecular weight of 384.27 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 148880465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).