2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride

C9H20Cl2N2O3 — CID 160584478

IUPAC2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)NC(C)C(=O)O.Cl.Cl
InChIInChI=1S/C9H18N2O3.2ClH/c1-4-5(2)7(10)8(12)11-6(3)9(13)14;;/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14);2*1H/t5-,6?,7-;;/m0../s1
InChIKeyGTDAYPYUBZXHJM-PYUMCNOLSA-N
MW275.18 g/mol
LogP0.79
Rot. Bonds5

About 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride

2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride (PubChem CID 160584478) has the molecular formula C9H20Cl2N2O3 and a molecular weight of 275.18 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride
PubChem CID160584478
Molecular FormulaC9H20Cl2N2O3
Molecular Weight275.18 g/mol
Exact Mass274.09
IUPAC Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)NC(C)C(=O)O.Cl.Cl
InChIInChI=1S/C9H18N2O3.2ClH/c1-4-5(2)7(10)8(12)11-6(3)9(13)14;;/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14);2*1H/t5-,6?,7-;;/m0../s1
InChIKeyGTDAYPYUBZXHJM-PYUMCNOLSA-N
XLogP0.79
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18295601
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18502102
(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 145456125
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18297477
(2S)-2-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylpentanamide
CID 107222401
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18500917
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylpentanamide
CID 61246451
2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid
CID 18500620
2-amino-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 119756305
(2S,3S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 61154563
(2S)-2-amino-N-[(2R)-1-hydroxypropan-2-yl]-3-methylpentanamide
CID 107218532
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18295442

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride?
The IUPAC name of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride (CID 160584478) is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride.
What is the SMILES notation for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride?
The canonical SMILES for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride is CC[C@H](C)[C@H](N)C(=O)NC(C)C(=O)O.Cl.Cl.
What is the InChIKey of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride?
The InChIKey is GTDAYPYUBZXHJM-PYUMCNOLSA-N. The full InChI is InChI=1S/C9H18N2O3.2ClH/c1-4-5(2)7(10)8(12)11-6(3)9(13)14;;/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14);2*1H/t5-,6?,7-;;/m0../s1.
What are the key properties of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride?
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride has a molecular weight of 275.18 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 160584478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).