(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate

C9H20N2O4 — CID 90482817

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O.O
InChIInChI=1S/C9H18N2O3.H2O/c1-5(2)4-7(9(13)14)11-8(12)6(3)10;/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14);1H2/t6-,7-;/m0./s1
InChIKeyXWJPUAOEGMTJOI-LEUCUCNGSA-N
MW220.27 g/mol
LogP-0.88
Rot. Bonds5

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate (PubChem CID 90482817) has the molecular formula C9H20N2O4 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
PubChem CID90482817
Molecular FormulaC9H20N2O4
Molecular Weight220.27 g/mol
Exact Mass220.14
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O.O
InChIInChI=1S/C9H18N2O3.H2O/c1-5(2)4-7(9(13)14)11-8(12)6(3)10;/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14);1H2/t6-,7-;/m0./s1
InChIKeyXWJPUAOEGMTJOI-LEUCUCNGSA-N
XLogP-0.88
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18233844
2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18218333
2-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 4584163
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175717143
2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18233425
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 71464517
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18236933
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18236614
2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18233784
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18239139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate (CID 90482817) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate is CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O.O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate?
The InChIKey is XWJPUAOEGMTJOI-LEUCUCNGSA-N. The full InChI is InChI=1S/C9H18N2O3.H2O/c1-5(2)4-7(9(13)14)11-8(12)6(3)10;/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14);1H2/t6-,7-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate has a molecular weight of 220.27 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate is sourced from PubChem (CID 90482817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).