(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid

C10H16N2O4 — CID 54174420

IUPAC(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-5(2)8(13)11-6(3)9(14)12-7(4)10(15)16/h6-7H,1H2,2-4H3,(H,11,13)(H,12,14)(H,15,16)/t6-,7-/m0/s1
InChIKeyOXGHSDZTJOUXFU-BQBZGAKWSA-N
MW228.25 g/mol
LogP-0.34
Rot. Bonds5

About (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid (PubChem CID 54174420) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid
PubChem CID54174420
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-5(2)8(13)11-6(3)9(14)12-7(4)10(15)16/h6-7H,1H2,2-4H3,(H,11,13)(H,12,14)(H,15,16)/t6-,7-/m0/s1
InChIKeyOXGHSDZTJOUXFU-BQBZGAKWSA-N
XLogP-0.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

Ala-Ala-Ala
CID 5478845
Antibiotic A 19009
CID 6439822
2-[2-(2-Aminopropanoylamino)propanoylamino]propanoic acid
CID 263468
H-Ala-Ala-D-Ala-OH
CID 111104
H-Ala-D-Ala-Ala-OH
CID 7017967
N-Acetyl-L-alanyl-L-alanyl-L-alanine
CID 5483957
(2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoic acid
CID 44384607
L-Ala-3-[[(E)-4-Amino-1,4-dioxo-2-butenyl]amino]-L-Ala-OH
CID 91799061
(2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
CID 163016980
[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 102014683
H-D-Ala-D-Ala-D-Ala-OH
CID 6993391
H-D-Ala-Ala-Ala-OH
CID 7018170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid (CID 54174420) is (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid is C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid?
The InChIKey is OXGHSDZTJOUXFU-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-5(2)8(13)11-6(3)9(14)12-7(4)10(15)16/h6-7H,1H2,2-4H3,(H,11,13)(H,12,14)(H,15,16)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 54174420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).