(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid

C8H14ClNO3 — CID 2795110

IUPAC(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCl)C(=O)O
InChIInChI=1S/C8H14ClNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyVDUNMYRYEYROFL-LURJTMIESA-N
MW207.66 g/mol
LogP0.84
Rot. Bonds5

About (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid

(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid (PubChem CID 2795110) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
PubChem CID2795110
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Name(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCl)C(=O)O
InChIInChI=1S/C8H14ClNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyVDUNMYRYEYROFL-LURJTMIESA-N
XLogP0.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
2-[(2-chloroacetyl)amino]-N,4-dimethylpentanamide
CID 43695584
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid
CID 61137787
(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid
CID 78976964
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
(2R)-2-[3-(tert-butylamino)propanoylamino]-4-methylpentanoic acid
CID 78975548
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methylpentanoic acid
CID 61136657
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid (CID 2795110) is (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid?
The InChIKey is VDUNMYRYEYROFL-LURJTMIESA-N. The full InChI is InChI=1S/C8H14ClNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid has a molecular weight of 207.66 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 2795110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).