(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate

C10H20N2O4 — CID 7021827

IUPAC(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-]
InChIInChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1
InChIKeyBQBCIBCLXBKYHW-CSMHCCOUSA-N
MW232.28 g/mol
LogP-2.74
Rot. Bonds6

About (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate

(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate (PubChem CID 7021827) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate
PubChem CID7021827
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-]
InChIInChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1
InChIKeyBQBCIBCLXBKYHW-CSMHCCOUSA-N
XLogP-2.74
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-2.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate (CID 7021827) is (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate?
The InChIKey is BQBCIBCLXBKYHW-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate?
(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate has a molecular weight of 232.28 g/mol, XLogP of -2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 7021827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).