(2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid

C16H17N3O5 — CID 129468626

IUPAC(2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCCc1ocnc1C(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C16H17N3O5/c1-3-12-13(17-8-24-12)15(21)19-11-6-4-10(5-7-11)14(20)18-9(2)16(22)23/h4-9H,3H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t9-/m0/s1
InChIKeyMQAAVSDGXHADIW-VIFPVBQESA-N
MW331.33 g/mol
LogP1.69
Rot. Bonds6

About (2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid

(2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid (PubChem CID 129468626) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid
PubChem CID129468626
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCCc1ocnc1C(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C16H17N3O5/c1-3-12-13(17-8-24-12)15(21)19-11-6-4-10(5-7-11)14(20)18-9(2)16(22)23/h4-9H,3H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t9-/m0/s1
InChIKeyMQAAVSDGXHADIW-VIFPVBQESA-N
XLogP1.69
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid (CID 129468626) is (2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid is CCc1ocnc1C(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is MQAAVSDGXHADIW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17N3O5/c1-3-12-13(17-8-24-12)15(21)19-11-6-4-10(5-7-11)14(20)18-9(2)16(22)23/h4-9H,3H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t9-/m0/s1.
What are the key properties of (2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid?
(2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 331.33 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 129468626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).