(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid

C9H16BrNO4 — CID 71395825

IUPAC(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCCBr)C(=O)O
InChIInChI=1S/C9H16BrNO4/c1-6(2)5-7(8(12)13)11-9(14)15-4-3-10/h6-7H,3-5H2,1-2H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyABXHJJVRYWYEKR-ZETCQYMHSA-N
MW282.13 g/mol
LogP1.61
Rot. Bonds6

About (2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid

(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid (PubChem CID 71395825) has the molecular formula C9H16BrNO4 and a molecular weight of 282.13 g/mol. Its IUPAC name is (2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid
PubChem CID71395825
Molecular FormulaC9H16BrNO4
Molecular Weight282.13 g/mol
Exact Mass281.03
IUPAC Name(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCCBr)C(=O)O
InChIInChI=1S/C9H16BrNO4/c1-6(2)5-7(8(12)13)11-9(14)15-4-3-10/h6-7H,3-5H2,1-2H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyABXHJJVRYWYEKR-ZETCQYMHSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
(2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid
CID 54083771
3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174666791
2-[(3-methoxy-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 119188229
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
(2R)-2-[(3-amino-2-methoxypropanoyl)amino]-4-methylpentanoic acid
CID 106112659
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
ethane;2-[(2-fluoro-2-hydroxyacetyl)amino]-4-methylpentanoic acid
CID 143459468
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid (CID 71395825) is (2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)OCCBr)C(=O)O.
What is the InChIKey of (2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid?
The InChIKey is ABXHJJVRYWYEKR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16BrNO4/c1-6(2)5-7(8(12)13)11-9(14)15-4-3-10/h6-7H,3-5H2,1-2H3,(H,11,14)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid?
(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid has a molecular weight of 282.13 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 71395825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).