(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride

C9H19ClN2O4 — CID 122235943

IUPAC(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)O.Cl
InChIInChI=1S/C9H18N2O4.ClH/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15;/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15);1H/t6-,7-;/m0./s1
InChIKeyNJMUBTVHCBSODQ-LEUCUCNGSA-N
MW254.71 g/mol
LogP-0.66
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride

(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride (PubChem CID 122235943) has the molecular formula C9H19ClN2O4 and a molecular weight of 254.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride
PubChem CID122235943
Molecular FormulaC9H19ClN2O4
Molecular Weight254.71 g/mol
Exact Mass254.10
IUPAC Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)O.Cl
InChIInChI=1S/C9H18N2O4.ClH/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15;/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15);1H/t6-,7-;/m0./s1
InChIKeyNJMUBTVHCBSODQ-LEUCUCNGSA-N
XLogP-0.66
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxypropanoic acid
CID 22702472
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 22702765
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22702666
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18301067
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22704255
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 138911104
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18223989
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22703943
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 22703738
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-hydroxybutanoic acid
CID 104903232
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 22703950
3-amino-4-[[1-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250571

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride (CID 122235943) is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride is CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)O.Cl.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride?
The InChIKey is NJMUBTVHCBSODQ-LEUCUCNGSA-N. The full InChI is InChI=1S/C9H18N2O4.ClH/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15;/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15);1H/t6-,7-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride?
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride has a molecular weight of 254.71 g/mol, XLogP of -0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride is sourced from PubChem (CID 122235943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).