(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H22BrNO5 — CID 59243594

IUPAC(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCOCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H22BrNO5/c1-16(2,3)23-15(21)18-13(14(19)20)8-9-22-10-11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyVPHMNLBSHJNBKQ-ZDUSSCGKSA-N
MW388.26 g/mol
LogP3.33
Rot. Bonds7

About (2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 59243594) has the molecular formula C16H22BrNO5 and a molecular weight of 388.26 g/mol. Its IUPAC name is (2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID59243594
Molecular FormulaC16H22BrNO5
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCOCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H22BrNO5/c1-16(2,3)23-15(21)18-13(14(19)20)8-9-22-10-11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyVPHMNLBSHJNBKQ-ZDUSSCGKSA-N
XLogP3.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794
(2S)-4-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 129370818
(2R)-3-[(4-azidophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 132942303
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid
CID 70977957
(2S)-5-(4-bromo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 155113921
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11166245
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid
CID 70123658
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 59243594) is (2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CCOCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is VPHMNLBSHJNBKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22BrNO5/c1-16(2,3)23-15(21)18-13(14(19)20)8-9-22-10-11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 388.26 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 59243594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).