(2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid

C20H27BrN2O6 — CID 87471124

IUPAC(2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(Cc1ccccc1)C(=O)N[C@@H](CCC(=O)CBr)C(=O)O
InChIInChI=1S/C20H27BrN2O6/c1-19(2,3)29-18(28)20(22,11-13-7-5-4-6-8-13)17(27)23-15(16(25)26)10-9-14(24)12-21/h4-8,15H,9-12,22H2,1-3H3,(H,23,27)(H,25,26)/t15-,20-/m0/s1
InChIKeyLUPQFSYVFAMZFH-YWZLYKJASA-N
MW471.35 g/mol
LogP1.58
Rot. Bonds10

About (2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid

(2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid (PubChem CID 87471124) has the molecular formula C20H27BrN2O6 and a molecular weight of 471.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid
PubChem CID87471124
Molecular FormulaC20H27BrN2O6
Molecular Weight471.35 g/mol
Exact Mass470.11
IUPAC Name(2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(Cc1ccccc1)C(=O)N[C@@H](CCC(=O)CBr)C(=O)O
InChIInChI=1S/C20H27BrN2O6/c1-19(2,3)29-18(28)20(22,11-13-7-5-4-6-8-13)17(27)23-15(16(25)26)10-9-14(24)12-21/h4-8,15H,9-12,22H2,1-3H3,(H,23,27)(H,25,26)/t15-,20-/m0/s1
InChIKeyLUPQFSYVFAMZFH-YWZLYKJASA-N
XLogP1.58
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 91136664
6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid
CID 142977974
tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 11115196
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
5-amino-2-[(2-amino-2-phenylpropanoyl)amino]-5-oxopentanoic acid
CID 62487551
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate
CID 172718011
(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 161095663
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid (CID 87471124) is (2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid is CC(C)(C)OC(=O)[C@](N)(Cc1ccccc1)C(=O)N[C@@H](CCC(=O)CBr)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid?
The InChIKey is LUPQFSYVFAMZFH-YWZLYKJASA-N. The full InChI is InChI=1S/C20H27BrN2O6/c1-19(2,3)29-18(28)20(22,11-13-7-5-4-6-8-13)17(27)23-15(16(25)26)10-9-14(24)12-21/h4-8,15H,9-12,22H2,1-3H3,(H,23,27)(H,25,26)/t15-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid?
(2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid has a molecular weight of 471.35 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid is sourced from PubChem (CID 87471124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).