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

C9H18N2O3 — CID 7009577

IUPAC(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H18N2O3/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)/t5-,6-,7-/m0/s1
InChIKeyRCFDOSNHHZGBOY-ACZMJKKPSA-N
MW202.25 g/mol
LogP-0.05
Rot. Bonds5

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

(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid (PubChem CID 7009577) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid
PubChem CID7009577
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H18N2O3/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)/t5-,6-,7-/m0/s1
InChIKeyRCFDOSNHHZGBOY-ACZMJKKPSA-N
XLogP-0.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid (CID 7009577) is (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is RCFDOSNHHZGBOY-ACZMJKKPSA-N. The full InChI is InChI=1S/C9H18N2O3/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)/t5-,6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 7009577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).