(2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid

C33H29N3O3 — CID 134349602

IUPAC(2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid
SMILESO=CN(Cc1ccccc1)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C33H29N3O3/c37-25-35(22-26-13-5-1-6-14-26)31(32(38)39)21-30-23-36(24-34-30)33(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,23-25,31H,21-22H2,(H,38,39)/t31-/m0/s1
InChIKeyLDNRFBXXGAPANC-HKBQPEDESA-N
MW515.61 g/mol
LogP5.38
Rot. Bonds11

About (2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid

(2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid (PubChem CID 134349602) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid
PubChem CID134349602
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC Name(2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid
SMILESO=CN(Cc1ccccc1)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C33H29N3O3/c37-25-35(22-26-13-5-1-6-14-26)31(32(38)39)21-30-23-36(24-34-30)33(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,23-25,31H,21-22H2,(H,38,39)/t31-/m0/s1
InChIKeyLDNRFBXXGAPANC-HKBQPEDESA-N
XLogP5.38
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide
CID 134349199
N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide
CID 139329091
[1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamic acid
CID 154197289
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
1-(1-tritylimidazol-4-yl)propan-2-ol
CID 139755618
2-(1-tritylimidazol-4-yl)acetaldehyde
CID 22254261
2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
CID 67422629
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
CID 67420136
2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid
CID 54068239
3-(1-tritylimidazol-4-yl)propanoate
CID 7408441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid (CID 134349602) is (2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid is O=CN(Cc1ccccc1)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid?
The InChIKey is LDNRFBXXGAPANC-HKBQPEDESA-N. The full InChI is InChI=1S/C33H29N3O3/c37-25-35(22-26-13-5-1-6-14-26)31(32(38)39)21-30-23-36(24-34-30)33(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,23-25,31H,21-22H2,(H,38,39)/t31-/m0/s1.
What are the key properties of (2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid?
(2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid has a molecular weight of 515.61 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 134349602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).