[(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate

C9H18N2O3 — CID 57005040

IUPAC[(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OC(=O)[C@H](C)N
InChIInChI=1S/C9H18N2O3/c1-4-5(2)7(11)9(13)14-8(12)6(3)10/h5-7H,4,10-11H2,1-3H3/t5-,6-,7-/m0/s1
InChIKeyKYTMLCOAJHNYJF-ACZMJKKPSA-N
MW202.25 g/mol
LogP-0.22
Rot. Bonds4

About [(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate

[(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 57005040) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is [(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate
PubChem CID57005040
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name[(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OC(=O)[C@H](C)N
InChIInChI=1S/C9H18N2O3/c1-4-5(2)7(11)9(13)14-8(12)6(3)10/h5-7H,4,10-11H2,1-3H3/t5-,6-,7-/m0/s1
InChIKeyKYTMLCOAJHNYJF-ACZMJKKPSA-N
XLogP-0.22
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of [(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate (CID 57005040) is [(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for [(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for [(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OC(=O)[C@H](C)N.
What is the InChIKey of [(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is KYTMLCOAJHNYJF-ACZMJKKPSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-4-5(2)7(11)9(13)14-8(12)6(3)10/h5-7H,4,10-11H2,1-3H3/t5-,6-,7-/m0/s1.
What are the key properties of [(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate?
[(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 202.25 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-aminopropanoyl] (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 57005040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).