(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid

C12H16BrN3O3 — CID 114222532

IUPAC(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrN3O3/c1-7(2)3-10(11(17)18)16-12(19)15-9-4-8(13)5-14-6-9/h4-7,10H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyVFYWBQRPESCQBS-JTQLQIEISA-N
MW330.18 g/mol
LogP2.46
Rot. Bonds5

About (2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 114222532) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID114222532
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrN3O3/c1-7(2)3-10(11(17)18)16-12(19)15-9-4-8(13)5-14-6-9/h4-7,10H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyVFYWBQRPESCQBS-JTQLQIEISA-N
XLogP2.46
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
CID 61187819
(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860457
(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
(2S)-3-hydroxy-2-[(5-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 107265712
(2S)-2-[(5-methyl-3-pyridinyl)carbamoylamino]butanoic acid
CID 107586158
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
4-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
CID 61209823
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 62812910
(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61183786
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid (CID 114222532) is (2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Nc1cncc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is VFYWBQRPESCQBS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-7(2)3-10(11(17)18)16-12(19)15-9-4-8(13)5-14-6-9/h4-7,10H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 114222532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).