(2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride

C9H18ClNO4 — CID 53360483

IUPAC(2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride
SMILESCC(C)C[C@H](OC(=O)[C@H](C)N)C(=O)O.Cl
InChIInChI=1S/C9H17NO4.ClH/c1-5(2)4-7(8(11)12)14-9(13)6(3)10;/h5-7H,4,10H2,1-3H3,(H,11,12);1H/t6-,7-;/m0./s1
InChIKeyIAMKGWMDPKFDKV-LEUCUCNGSA-N
MW239.70 g/mol
LogP0.80
Rot. Bonds5

About (2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride

(2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride (PubChem CID 53360483) has the molecular formula C9H18ClNO4 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride
PubChem CID53360483
Molecular FormulaC9H18ClNO4
Molecular Weight239.70 g/mol
Exact Mass239.09
IUPAC Name(2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride
SMILESCC(C)C[C@H](OC(=O)[C@H](C)N)C(=O)O.Cl
InChIInChI=1S/C9H17NO4.ClH/c1-5(2)4-7(8(11)12)14-9(13)6(3)10;/h5-7H,4,10H2,1-3H3,(H,11,12);1H/t6-,7-;/m0./s1
InChIKeyIAMKGWMDPKFDKV-LEUCUCNGSA-N
XLogP0.80
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid
CID 118199112
(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid
CID 22803540
2-(2-bromopropanoyloxy)-4-methylpentanoic acid
CID 142615474
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
(2S)-2-methoxy-4-methylpentanoic acid
CID 89093087
2-(2-bromobutanoyloxy)-4-methylpentanoic acid
CID 142615476
(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxypentanoic acid
CID 11089264
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
CID 57354298
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-methoxy-4-methylpentanamide
CID 130746931
4-methyl-2-phosphonooxypentanoic acid
CID 123780215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride (CID 53360483) is (2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride is CC(C)C[C@H](OC(=O)[C@H](C)N)C(=O)O.Cl.
What is the InChIKey of (2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride?
The InChIKey is IAMKGWMDPKFDKV-LEUCUCNGSA-N. The full InChI is InChI=1S/C9H17NO4.ClH/c1-5(2)4-7(8(11)12)14-9(13)6(3)10;/h5-7H,4,10H2,1-3H3,(H,11,12);1H/t6-,7-;/m0./s1.
What are the key properties of (2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride?
(2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride has a molecular weight of 239.70 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride is sourced from PubChem (CID 53360483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).