2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid

C15H20BrN3O4 — CID 71526099

IUPAC2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C15H20BrN3O4/c1-9(2)7-12(14(22)17-8-13(20)21)19-15(23)18-11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,17,22)(H,20,21)(H2,18,19,23)/t12-/m0/s1
InChIKeyLASJSIMHDHTROE-LBPRGKRZSA-N
MW386.25 g/mol
LogP2.19
Rot. Bonds7

About 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 71526099) has the molecular formula C15H20BrN3O4 and a molecular weight of 386.25 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid
PubChem CID71526099
Molecular FormulaC15H20BrN3O4
Molecular Weight386.25 g/mol
Exact Mass385.06
IUPAC Name2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C15H20BrN3O4/c1-9(2)7-12(14(22)17-8-13(20)21)19-15(23)18-11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,17,22)(H,20,21)(H2,18,19,23)/t12-/m0/s1
InChIKeyLASJSIMHDHTROE-LBPRGKRZSA-N
XLogP2.19
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

2-{[(2S)-2-{[(4-bromophenyl)carbamoyl] amino}-4-methylpentanoyl]amino}-2-methylpropanoic acid
CID 71525458
diethyl ({[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} methyl)phosphonate
CID 71748303
ethyl hydrogen ({[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} methyl)phosphonate
CID 89846407
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-butyric acid
CID 943768
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 12004611
2-(4-Bromo-phenylamino)-4-methyl-pentanoic acid cyanomethyl-amide
CID 22236159
(2S)-2-amino-3-[[(2S)-5-(4-bromo-N-hydroxyanilino)-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]carbamoylamino]propanoic acid
CID 44222101
(2S)-2-[(2-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584426
(2S)-2-[(3-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584554
2-[(4-bromophenyl)carbamoylamino]-2-cyclopentyl-N-(oxetan-3-yl)acetamide
CID 162656471
N-(azetidin-3-yl)-2-[(4-bromophenyl)carbamoylamino]-2-cyclopentylacetamide
CID 162673364
(R)-2-[3-(3-Bromo-phenyl)-ureido]-propionic acid
CID 5424153

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid (CID 71526099) is 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid?
The InChIKey is LASJSIMHDHTROE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrN3O4/c1-9(2)7-12(14(22)17-8-13(20)21)19-15(23)18-11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,17,22)(H,20,21)(H2,18,19,23)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid?
2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 386.25 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 71526099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).