(2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid

C14H17N5O4 — CID 71480771

IUPAC(2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid
SMILES[N-]=[N+]=NCC(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17N5O4/c15-19-17-9-13(21)16-7-6-12(20)18-11(14(22)23)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,21)(H,18,20)(H,22,23)/t11-/m0/s1
InChIKeyZYPWTARGSONQIZ-NSHDSACASA-N
MW319.32 g/mol
LogP0.62
Rot. Bonds9

About (2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid

(2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid (PubChem CID 71480771) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid
PubChem CID71480771
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name(2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid
SMILES[N-]=[N+]=NCC(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17N5O4/c15-19-17-9-13(21)16-7-6-12(20)18-11(14(22)23)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,21)(H,18,20)(H,22,23)/t11-/m0/s1
InChIKeyZYPWTARGSONQIZ-NSHDSACASA-N
XLogP0.62
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 104902040
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid (CID 71480771) is (2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid is [N-]=[N+]=NCC(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is ZYPWTARGSONQIZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N5O4/c15-19-17-9-13(21)16-7-6-12(20)18-11(14(22)23)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,21)(H,18,20)(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid?
(2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 319.32 g/mol, XLogP of 0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 71480771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).