(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid

C60H52N4O4 — CID 67623773

IUPAC(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C30H26N2O2/c2*33-29(34)28(20-22-21-31-27-19-11-10-18-26(22)27)32-30(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h2*1-19,21,28,31-32H,20H2,(H,33,34)/t28-;/m0./s1
InChIKeyVGIMVCVEOVZYMS-JCOPYZAKSA-N
MW893.10 g/mol
LogP11.49
Rot. Bonds16

About (2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid

(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid (PubChem CID 67623773) has the molecular formula C60H52N4O4 and a molecular weight of 893.10 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
PubChem CID67623773
Molecular FormulaC60H52N4O4
Molecular Weight893.10 g/mol
Exact Mass892.40
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C30H26N2O2/c2*33-29(34)28(20-22-21-31-27-19-11-10-18-26(22)27)32-30(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h2*1-19,21,28,31-32H,20H2,(H,33,34)/t28-;/m0./s1
InChIKeyVGIMVCVEOVZYMS-JCOPYZAKSA-N
XLogP11.49
TPSA130.24 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.10
LogP ≤ 511.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]-2-(tritylamino)propanamide;molecular hydrogen
CID 159748333
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-(1H-indol-3-yl)-2-N-tritylpropane-1,2-diamine
CID 10717575
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 177167789
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxyamino]propanoic acid
CID 129192457

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid (CID 67623773) is (2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid?
The InChIKey is VGIMVCVEOVZYMS-JCOPYZAKSA-N. The full InChI is InChI=1S/2C30H26N2O2/c2*33-29(34)28(20-22-21-31-27-19-11-10-18-26(22)27)32-30(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h2*1-19,21,28,31-32H,20H2,(H,33,34)/t28-;/m0./s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid has a molecular weight of 893.10 g/mol, XLogP of 11.49, 16 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid is sourced from PubChem (CID 67623773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).