2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid

C26H24N2O5 — CID 22309430

IUPAC2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2c(OCc3ccccc3)cccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C26H24N2O5/c29-25(30)22(28-26(31)33-17-19-10-5-2-6-11-19)14-20-15-27-24-21(20)12-7-13-23(24)32-16-18-8-3-1-4-9-18/h1-13,15,22,27H,14,16-17H2,(H,28,31)(H,29,30)
InChIKeyLRMWZRPTFPTVEO-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.67
Rot. Bonds9

About 2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid

2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid (PubChem CID 22309430) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
PubChem CID22309430
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2c(OCc3ccccc3)cccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C26H24N2O5/c29-25(30)22(28-26(31)33-17-19-10-5-2-6-11-19)14-20-15-27-24-21(20)12-7-13-23(24)32-16-18-8-3-1-4-9-18/h1-13,15,22,27H,14,16-17H2,(H,28,31)(H,29,30)
InChIKeyLRMWZRPTFPTVEO-UHFFFAOYSA-N
XLogP4.67
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 94021274
(2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11510987
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 16738402
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate
CID 139809915
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid
CID 155905739
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid (CID 22309430) is 2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2c(OCc3ccccc3)cccc12)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is LRMWZRPTFPTVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c29-25(30)22(28-26(31)33-17-19-10-5-2-6-11-19)14-20-15-27-24-21(20)12-7-13-23(24)32-16-18-8-3-1-4-9-18/h1-13,15,22,27H,14,16-17H2,(H,28,31)(H,29,30).
What are the key properties of 2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid?
2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 444.49 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22309430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).