(2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C15H18Br2N2O5 — CID 20871696

IUPAC(2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)c1cc(Br)c(N)c(Br)c1)C(=O)O
InChIInChI=1S/C15H18Br2N2O5/c1-15(2,3)24-14(23)19-10(13(21)22)6-11(20)7-4-8(16)12(18)9(17)5-7/h4-5,10H,6,18H2,1-3H3,(H,19,23)(H,21,22)/t10-/m1/s1
InChIKeyKRJLMPNYERLPQD-SNVBAGLBSA-N
MW466.13 g/mol
LogP3.34
Rot. Bonds5

About (2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 20871696) has the molecular formula C15H18Br2N2O5 and a molecular weight of 466.13 g/mol. Its IUPAC name is (2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID20871696
Molecular FormulaC15H18Br2N2O5
Molecular Weight466.13 g/mol
Exact Mass463.96
IUPAC Name(2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)c1cc(Br)c(N)c(Br)c1)C(=O)O
InChIInChI=1S/C15H18Br2N2O5/c1-15(2,3)24-14(23)19-10(13(21)22)6-11(20)7-4-8(16)12(18)9(17)5-7/h4-5,10H,6,18H2,1-3H3,(H,19,23)(H,21,22)/t10-/m1/s1
InChIKeyKRJLMPNYERLPQD-SNVBAGLBSA-N
XLogP3.34
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.13
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
4-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 103819638
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
3-amino-1,5-bis(4-amino-3,5-dibromophenyl)pentane-1,5-dione
CID 139948603
(2S)-4-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 130706545
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
CID 20871649
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 20871696) is (2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N[C@H](CC(=O)c1cc(Br)c(N)c(Br)c1)C(=O)O.
What is the InChIKey of (2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is KRJLMPNYERLPQD-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18Br2N2O5/c1-15(2,3)24-14(23)19-10(13(21)22)6-11(20)7-4-8(16)12(18)9(17)5-7/h4-5,10H,6,18H2,1-3H3,(H,19,23)(H,21,22)/t10-/m1/s1.
What are the key properties of (2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 466.13 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20871696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).