3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride

C9H18ClNO5 — CID 155803311

IUPAC3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O.Cl
InChIInChI=1S/C9H17NO5.ClH/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1H/t7-;/m0./s1
InChIKeyKUZNSSXOOWPDPN-FJXQXJEOSA-N
MW255.70 g/mol
LogP-0.62
Rot. Bonds6

About 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride

3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride (PubChem CID 155803311) has the molecular formula C9H18ClNO5 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
PubChem CID155803311
Molecular FormulaC9H18ClNO5
Molecular Weight255.70 g/mol
Exact Mass255.09
IUPAC Name3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O.Cl
InChIInChI=1S/C9H17NO5.ClH/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1H/t7-;/m0./s1
InChIKeyKUZNSSXOOWPDPN-FJXQXJEOSA-N
XLogP-0.62
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride with MolForge

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Related Compounds

3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;phosphane
CID 174763260
CID 172837539
CID 172837539
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;gold
CID 176912960
acetic acid;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 129285625
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 172998146
tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))
CID 173212028
lithium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 174739358
calcium;magnesium;copper;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;zinc
CID 174492859
calcium;bis(3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate);3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 173090351
(2S)-N-(3-amino-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125211

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride (CID 155803311) is 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O.Cl.
What is the InChIKey of 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride?
The InChIKey is KUZNSSXOOWPDPN-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H17NO5.ClH/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1H/t7-;/m0./s1.
What are the key properties of 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride?
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride has a molecular weight of 255.70 g/mol, XLogP of -0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 155803311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).