(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate

C9H18N2O3 — CID 6992295

IUPAC(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate
SMILESCC(C)C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChIKeyHSQGMTRYSIHDAC-BQBZGAKWSA-N
MW202.25 g/mol
LogP-2.10
Rot. Bonds5

About (2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate

(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate (PubChem CID 6992295) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate
PubChem CID6992295
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate
SMILESCC(C)C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChIKeyHSQGMTRYSIHDAC-BQBZGAKWSA-N
XLogP-2.10
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Glycyl-L-leucine
CID 92843
Ala-Val
CID 96799
L-Leucyl-L-alanine
CID 81721
L-leucyl-L-leucine
CID 76807
L-Alanyl-L-leucine
CID 96801
Ala-Ile
CID 7408079
Leu-Gly
CID 97364
Val-Ala
CID 6992638
(2S)-2-[(2-azaniumylacetyl)amino]-4-methylpentanoate
CID 1548899
Glycylisoleucine
CID 259613
IV
CID 435949
L-Valyl-L-valine
CID 107475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate (CID 6992295) is (2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate is CC(C)C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate?
The InChIKey is HSQGMTRYSIHDAC-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate?
(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate has a molecular weight of 202.25 g/mol, XLogP of -2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 6992295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).