(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate

C8H22N2O7 — CID 139059604

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-].O.O.O
InChIInChI=1S/C8H16N2O4.3H2O/c1-4(2)6(9)7(12)10-5(3-11)8(13)14;;;/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14);3*1H2/t5-,6-;;;/m0.../s1
InChIKeyYWSFJROKPWLAHQ-VDBFCSKJSA-N
MW258.27 g/mol
LogP-5.99
Rot. Bonds5

About (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate

(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate (PubChem CID 139059604) has the molecular formula C8H22N2O7 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate
PubChem CID139059604
Molecular FormulaC8H22N2O7
Molecular Weight258.27 g/mol
Exact Mass258.14
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-].O.O.O
InChIInChI=1S/C8H16N2O4.3H2O/c1-4(2)6(9)7(12)10-5(3-11)8(13)14;;;/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14);3*1H2/t5-,6-;;;/m0.../s1
InChIKeyYWSFJROKPWLAHQ-VDBFCSKJSA-N
XLogP-5.99
TPSA211.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-5.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate
CID 7009607
2-[[2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 23276218
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoate
CID 7015686
(2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate
CID 155903251
(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-4-methylpentanoate
CID 6992389
(2R)-2-azaniumyl-3-methylbutanoate
CID 6971095
(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-hydroxypropanoyl]amino]propanoate
CID 6992442
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate
CID 101237851
(2S)-3-hydroxy-N,2-dimethylpropanamide
CID 58246856
methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate
CID 107856870
(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate
CID 7096902
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate
CID 7068675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate (CID 139059604) is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate is CC(C)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-].O.O.O.
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate?
The InChIKey is YWSFJROKPWLAHQ-VDBFCSKJSA-N. The full InChI is InChI=1S/C8H16N2O4.3H2O/c1-4(2)6(9)7(12)10-5(3-11)8(13)14;;;/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14);3*1H2/t5-,6-;;;/m0.../s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate?
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate has a molecular weight of 258.27 g/mol, XLogP of -5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate is sourced from PubChem (CID 139059604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).