(2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid

C9H15Cl2NO3 — CID 102410703

IUPAC(2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)N[C@@H](C[C@H](C)C(Cl)Cl)C(=O)O
InChIInChI=1S/C9H15Cl2NO3/c1-3-7(13)12-6(9(14)15)4-5(2)8(10)11/h5-6,8H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyBYJQXSIXZLRUFH-WDSKDSINSA-N
MW256.13 g/mol
LogP1.80
Rot. Bonds6

About (2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid

(2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid (PubChem CID 102410703) has the molecular formula C9H15Cl2NO3 and a molecular weight of 256.13 g/mol. Its IUPAC name is (2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid
PubChem CID102410703
Molecular FormulaC9H15Cl2NO3
Molecular Weight256.13 g/mol
Exact Mass255.04
IUPAC Name(2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)N[C@@H](C[C@H](C)C(Cl)Cl)C(=O)O
InChIInChI=1S/C9H15Cl2NO3/c1-3-7(13)12-6(9(14)15)4-5(2)8(10)11/h5-6,8H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyBYJQXSIXZLRUFH-WDSKDSINSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 51.80
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

3-hydroxy-2-(propanoylamino)propanoic acid
CID 11845678
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522
(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 90455527
(2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid
CID 11390021
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
3-ethylsulfanyl-2-(propanoylamino)propanoic acid
CID 87754591
(2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid
CID 139114182
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2R)-4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119363291

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid?
The IUPAC name of (2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid (CID 102410703) is (2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid.
What is the SMILES notation for (2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid?
The canonical SMILES for (2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid is CCC(=O)N[C@@H](C[C@H](C)C(Cl)Cl)C(=O)O.
What is the InChIKey of (2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid?
The InChIKey is BYJQXSIXZLRUFH-WDSKDSINSA-N. The full InChI is InChI=1S/C9H15Cl2NO3/c1-3-7(13)12-6(9(14)15)4-5(2)8(10)11/h5-6,8H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid?
(2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid has a molecular weight of 256.13 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid is sourced from PubChem (CID 102410703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).