(2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C17H24BrNO4 — CID 155113921

IUPAC(2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCc1cc(Br)ccc1CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H24BrNO4/c1-11-10-13(18)9-8-12(11)6-5-7-14(15(20)21)19-16(22)23-17(2,3)4/h8-10,14H,5-7H2,1-4H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKeyKCJQNSGEJBEURV-AWEZNQCLSA-N
MW386.29 g/mol
LogP4.06
Rot. Bonds6

About (2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 155113921) has the molecular formula C17H24BrNO4 and a molecular weight of 386.29 g/mol. Its IUPAC name is (2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID155113921
Molecular FormulaC17H24BrNO4
Molecular Weight386.29 g/mol
Exact Mass385.09
IUPAC Name(2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCc1cc(Br)ccc1CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H24BrNO4/c1-11-10-13(18)9-8-12(11)6-5-7-14(15(20)21)19-16(22)23-17(2,3)4/h8-10,14H,5-7H2,1-4H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKeyKCJQNSGEJBEURV-AWEZNQCLSA-N
XLogP4.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2R)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68802948
(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59243594
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 155113921) is (2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is Cc1cc(Br)ccc1CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is KCJQNSGEJBEURV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24BrNO4/c1-11-10-13(18)9-8-12(11)6-5-7-14(15(20)21)19-16(22)23-17(2,3)4/h8-10,14H,5-7H2,1-4H3,(H,19,22)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 386.29 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 155113921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).