methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

C19H17BrN2O3 — CID 1112296

IUPACmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br
InChIInChI=1S/C19H17BrN2O3/c1-25-19(24)17(22-18(23)14-7-2-4-8-15(14)20)10-12-11-21-16-9-5-3-6-13(12)16/h2-9,11,17,21H,10H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyDTWLLLDRLDKDFY-KRWDZBQOSA-N
MW401.26 g/mol
LogP3.44
Rot. Bonds5

About methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 1112296) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID1112296
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Namemethyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br
InChIInChI=1S/C19H17BrN2O3/c1-25-19(24)17(22-18(23)14-7-2-4-8-15(14)20)10-12-11-21-16-9-5-3-6-13(12)16/h2-9,11,17,21H,10H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyDTWLLLDRLDKDFY-KRWDZBQOSA-N
XLogP3.44
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Acetyl-L-tryptophan
CID 700653
N-Acetyltryptophan
CID 2002
Valyltryptophan
CID 168182
Ala-Trp
CID 85362
Benzotript
CID 2060890
N-acetyl-D-tryptophan
CID 439917
RG108
CID 344265
L-Tryptophan, methyl ester
CID 77980
N-(indole-3-acetyl)phenylalanine
CID 4255608
Irl-2500
CID 5311192
Phenylalanyltryptophan
CID 134906
CID 1550278
CID 1550278

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 1112296) is methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br.
What is the InChIKey of methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is DTWLLLDRLDKDFY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-25-19(24)17(22-18(23)14-7-2-4-8-15(14)20)10-12-11-21-16-9-5-3-6-13(12)16/h2-9,11,17,21H,10H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 401.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 1112296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).