(2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid

C20H18BrFN2O4 — CID 99781259

IUPAC(2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C20H18BrFN2O4/c1-11(28-15-4-2-3-13(21)8-15)19(25)24-18(20(26)27)7-12-10-23-17-9-14(22)5-6-16(12)17/h2-6,8-11,18,23H,7H2,1H3,(H,24,25)(H,26,27)/t11-,18+/m0/s1
InChIKeyRCPOGZMYCQNPNM-BBATYDOGSA-N
MW449.28 g/mol
LogP3.65
Rot. Bonds7

About (2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid

(2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 99781259) has the molecular formula C20H18BrFN2O4 and a molecular weight of 449.28 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
PubChem CID99781259
Molecular FormulaC20H18BrFN2O4
Molecular Weight449.28 g/mol
Exact Mass448.04
IUPAC Name(2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C20H18BrFN2O4/c1-11(28-15-4-2-3-13(21)8-15)19(25)24-18(20(26)27)7-12-10-23-17-9-14(22)5-6-16(12)17/h2-6,8-11,18,23H,7H2,1H3,(H,24,25)(H,26,27)/t11-,18+/m0/s1
InChIKeyRCPOGZMYCQNPNM-BBATYDOGSA-N
XLogP3.65
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 99781258
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
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
(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 163358668
methyl 2-[(2-amino-3-methoxypropanoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoate
CID 120991876
2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 146075876
3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 86782582
2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 119037268
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
CID 167015185

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid (CID 99781259) is (2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid is C[C@H](Oc1cccc(Br)c1)C(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is RCPOGZMYCQNPNM-BBATYDOGSA-N. The full InChI is InChI=1S/C20H18BrFN2O4/c1-11(28-15-4-2-3-13(21)8-15)19(25)24-18(20(26)27)7-12-10-23-17-9-14(22)5-6-16(12)17/h2-6,8-11,18,23H,7H2,1H3,(H,24,25)(H,26,27)/t11-,18+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
(2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 449.28 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 99781259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).