(2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid

C20H20FN3O5 — CID 100651748

IUPAC(2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)O)cc1OC
InChIInChI=1S/C20H20FN3O5/c1-28-17-6-4-13(9-18(17)29-2)23-20(27)24-16(19(25)26)7-11-10-22-15-8-12(21)3-5-14(11)15/h3-6,8-10,16,22H,7H2,1-2H3,(H,25,26)(H2,23,24,27)/t16-/m0/s1
InChIKeyJJMFAQSVLSPQRT-INIZCTEOSA-N
MW401.39 g/mol
LogP3.14
Rot. Bonds7

About (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid

(2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 100651748) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
PubChem CID100651748
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)O)cc1OC
InChIInChI=1S/C20H20FN3O5/c1-28-17-6-4-13(9-18(17)29-2)23-20(27)24-16(19(25)26)7-11-10-22-15-8-12(21)3-5-14(11)15/h3-6,8-10,16,22H,7H2,1-2H3,(H,25,26)(H2,23,24,27)/t16-/m0/s1
InChIKeyJJMFAQSVLSPQRT-INIZCTEOSA-N
XLogP3.14
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methoxytryptophan
CID 151018
N-(4-methoxybenzoyl)tryptophan
CID 2787197
2-(4-fluorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 2992425
5-Methoxy-DL-tryptophan
CID 119802
2-((2-(3,4-Dimethoxyphenyl)ethyl)amino)-2-oxoethyl 1H-indole-3-acetate
CID 7960323
1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 262698
N-feruloyltryptophan
CID 7097585
(E)-2-(4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl)-2-(1-(3-(3,4,5-trifluorophenyl)acryloyl)piperidin-4-yl)acetic acid
CID 11512375
2-(1-((4-(trifluoromethoxy)phenyl)carbamoyl)piperidin-4-yl)-2-(4-(1H-indol-3-yl)piperidin-1-yl)acetic acid
CID 11562947
5-Benzyloxytryptophan
CID 97908
N-[(4-methoxybenzyl)carbamoyl]-L-tryptophan
CID 1776474
2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoylamino]-4,5-dimethoxybenzoic acid
CID 1785502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid (CID 100651748) is (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid is COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is JJMFAQSVLSPQRT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-28-17-6-4-13(9-18(17)29-2)23-20(27)24-16(19(25)26)7-11-10-22-15-8-12(21)3-5-14(11)15/h3-6,8-10,16,22H,7H2,1-2H3,(H,25,26)(H2,23,24,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
(2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 401.39 g/mol, XLogP of 3.14, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 100651748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).