2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid

C15H18N2O4 — CID 67356332

IUPAC2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid
SMILESC=C(C)C(=O)N(C(=O)CN)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-10(2)14(19)17(13(18)9-16)12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9,16H2,2H3,(H,20,21)
InChIKeyVVODUSRFNQGJIL-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.57
Rot. Bonds6

About 2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid

2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid (PubChem CID 67356332) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid
PubChem CID67356332
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid
SMILESC=C(C)C(=O)N(C(=O)CN)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-10(2)14(19)17(13(18)9-16)12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9,16H2,2H3,(H,20,21)
InChIKeyVVODUSRFNQGJIL-UHFFFAOYSA-N
XLogP0.57
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175272081
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
CID 160513351
CID 160513351
2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
CID 67640387
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid
CID 70086779
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
2-benzyl-3-methylbut-3-enoic acid
CID 57064643

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid (CID 67356332) is 2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid is C=C(C)C(=O)N(C(=O)CN)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid?
The InChIKey is VVODUSRFNQGJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(2)14(19)17(13(18)9-16)12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9,16H2,2H3,(H,20,21).
What are the key properties of 2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid?
2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid has a molecular weight of 290.32 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)-(2-methylprop-2-enoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67356332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).