2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid

C11H20N2O3 — CID 79263366

IUPAC2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C11H20N2O3/c1-4-6-13(7-9(14)15)11(16)10(12)8(3)5-2/h4,8,10H,1,5-7,12H2,2-3H3,(H,14,15)/t8-,10-/m0/s1
InChIKeyVXRQALVVFWHNPK-WPRPVWTQSA-N
MW228.29 g/mol
LogP0.46
Rot. Bonds7

About 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid

2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid (PubChem CID 79263366) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid
PubChem CID79263366
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C11H20N2O3/c1-4-6-13(7-9(14)15)11(16)10(12)8(3)5-2/h4,8,10H,1,5-7,12H2,2-3H3,(H,14,15)/t8-,10-/m0/s1
InChIKeyVXRQALVVFWHNPK-WPRPVWTQSA-N
XLogP0.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid
CID 79263277
2-[2-ethylbutanoyl(prop-2-enyl)amino]acetic acid
CID 79265150
2-[[(2R)-2-amino-4-methylpentanoyl]-prop-2-enylamino]acetic acid
CID 104903696
2-[[(2S)-2-aminopentanoyl]-prop-2-enylamino]acetic acid
CID 107570062
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-prop-2-enylamino]acetic acid
CID 103930166
2-[[2-(aminomethyl)-3-methylbutanoyl]-prop-2-enylamino]acetic acid
CID 79263608
2-[(3-amino-2-methyl-3-phenylpropanoyl)-prop-2-enylamino]acetic acid
CID 80552743
2-[2-methylpropoxycarbonyl(prop-2-enyl)amino]acetic acid
CID 79263335
2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid
CID 79264585
3-[[(2S)-2-amino-3-methylpentanoyl]-ethylamino]propanoic acid
CID 62329160
(2S,3S)-2-amino-3-methyl-N,N-dipropylpentanamide
CID 42314652
2-[pentan-3-ylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79276869

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid (CID 79263366) is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid?
The InChIKey is VXRQALVVFWHNPK-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-6-13(7-9(14)15)11(16)10(12)8(3)5-2/h4,8,10H,1,5-7,12H2,2-3H3,(H,14,15)/t8-,10-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid?
2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid has a molecular weight of 228.29 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).