3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid

C27H25N5O5 — CID 127044684

IUPAC3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(-c2cccc(NC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)c2)nn1
InChIInChI=1S/C27H25N5O5/c33-24(34)14-15-32-17-23(30-31-32)21-12-7-13-22(16-21)28-26(35)25(20-10-5-2-6-11-20)29-27(36)37-18-19-8-3-1-4-9-19/h1-13,16-17,25H,14-15,18H2,(H,28,35)(H,29,36)(H,33,34)/t25-/m1/s1
InChIKeyAAMVQPDEMJOINX-RUZDIDTESA-N
MW499.53 g/mol
LogP4.03
Rot. Bonds10

About 3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid

3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid (PubChem CID 127044684) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid
PubChem CID127044684
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(-c2cccc(NC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)c2)nn1
InChIInChI=1S/C27H25N5O5/c33-24(34)14-15-32-17-23(30-31-32)21-12-7-13-22(16-21)28-26(35)25(20-10-5-2-6-11-20)29-27(36)37-18-19-8-3-1-4-9-19/h1-13,16-17,25H,14-15,18H2,(H,28,35)(H,29,36)(H,33,34)/t25-/m1/s1
InChIKeyAAMVQPDEMJOINX-RUZDIDTESA-N
XLogP4.03
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid with MolForge

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Related Compounds

Z-Phe-Bt
CID 12995544
3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid
CID 127049869
2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid
CID 127050163
3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid
CID 127050164
2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid
CID 127051345
[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-phenylacetate
CID 155519168
2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid
CID 127043302
2-[4-[3-[(1-Phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid
CID 127043478
2-[4-[3-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]acetic acid
CID 127044683
3-[4-[3-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]triazol-1-yl]propanoic acid
CID 127044685
benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 12990546
benzyl N-[1-[[4-(benzotriazol-1-yl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44314290

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid (CID 127044684) is 3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid is O=C(O)CCn1cc(-c2cccc(NC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)c2)nn1.
What is the InChIKey of 3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid?
The InChIKey is AAMVQPDEMJOINX-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25N5O5/c33-24(34)14-15-32-17-23(30-31-32)21-12-7-13-22(16-21)28-26(35)25(20-10-5-2-6-11-20)29-27(36)37-18-19-8-3-1-4-9-19/h1-13,16-17,25H,14-15,18H2,(H,28,35)(H,29,36)(H,33,34)/t25-/m1/s1.
What are the key properties of 3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid?
3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid has a molecular weight of 499.53 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 127044684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).