(2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid

C16H23N3O8 — CID 164671313

IUPAC(2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OC[C@H](NC(=O)CNC(=O)[C@@H](N)COC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C16H23N3O8/c1-8(2)15(24)26-6-10(17)13(21)18-5-12(20)19-11(14(22)23)7-27-16(25)9(3)4/h10-11H,1,3,5-7,17H2,2,4H3,(H,18,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1
InChIKeyLMBYZYCLKBVZPZ-QWRGUYRKSA-N
MW385.37 g/mol
LogP-1.76
Rot. Bonds11

About (2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid

(2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid (PubChem CID 164671313) has the molecular formula C16H23N3O8 and a molecular weight of 385.37 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
PubChem CID164671313
Molecular FormulaC16H23N3O8
Molecular Weight385.37 g/mol
Exact Mass385.15
IUPAC Name(2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OC[C@H](NC(=O)CNC(=O)[C@@H](N)COC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C16H23N3O8/c1-8(2)15(24)26-6-10(17)13(21)18-5-12(20)19-11(14(22)23)7-27-16(25)9(3)4/h10-11H,1,3,5-7,17H2,2,4H3,(H,18,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1
InChIKeyLMBYZYCLKBVZPZ-QWRGUYRKSA-N
XLogP-1.76
TPSA174.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid
CID 16718065
3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18219508
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
(2S)-3-methoxy-2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 89002715
(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145455067
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 25167013
(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 82964112
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 87621005
2-amino-3-methoxy-N-(2-methylprop-2-enyl)propanamide
CID 114617067
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
CID 18235506
(2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid
CID 165386940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid (CID 164671313) is (2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid is C=C(C)C(=O)OC[C@H](NC(=O)CNC(=O)[C@@H](N)COC(=O)C(=C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The InChIKey is LMBYZYCLKBVZPZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H23N3O8/c1-8(2)15(24)26-6-10(17)13(21)18-5-12(20)19-11(14(22)23)7-27-16(25)9(3)4/h10-11H,1,3,5-7,17H2,2,4H3,(H,18,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
(2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid has a molecular weight of 385.37 g/mol, XLogP of -1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid is sourced from PubChem (CID 164671313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).