(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid

C17H21BrN2O3 — CID 45490726

IUPAC(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)CCn1ccc2cc(Br)ccc21)C(=O)O
InChIInChI=1S/C17H21BrN2O3/c1-3-11(2)16(17(22)23)19-15(21)7-9-20-8-6-12-10-13(18)4-5-14(12)20/h4-6,8,10-11,16H,3,7,9H2,1-2H3,(H,19,21)(H,22,23)/t11-,16+/m1/s1
InChIKeyWFUFRDLDHGCTPI-BZNIZROVSA-N
MW381.27 g/mol
LogP3.41
Rot. Bonds7

About (2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid

(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 45490726) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is (2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID45490726
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)CCn1ccc2cc(Br)ccc21)C(=O)O
InChIInChI=1S/C17H21BrN2O3/c1-3-11(2)16(17(22)23)19-15(21)7-9-20-8-6-12-10-13(18)4-5-14(12)20/h4-6,8,10-11,16H,3,7,9H2,1-2H3,(H,19,21)(H,22,23)/t11-,16+/m1/s1
InChIKeyWFUFRDLDHGCTPI-BZNIZROVSA-N
XLogP3.41
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 124647642
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 75117800
(2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 39310431
2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 75269590
N-propan-2-yl-3-(5-propan-2-yloxyindol-1-yl)propanamide
CID 116625781
(2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid
CID 120517444
(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61172016
2-(5-bromoindol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40631420
N-[1-(3-bromophenyl)ethyl]-3-indol-1-ylpropanamide
CID 55577883
3-(6-bromoindol-1-yl)-N-ethylpropanamide
CID 116621862
3-(5-bromoindol-1-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 45492259
(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 61172899

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid (CID 45490726) is (2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)CCn1ccc2cc(Br)ccc21)C(=O)O.
What is the InChIKey of (2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is WFUFRDLDHGCTPI-BZNIZROVSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-3-11(2)16(17(22)23)19-15(21)7-9-20-8-6-12-10-13(18)4-5-14(12)20/h4-6,8,10-11,16H,3,7,9H2,1-2H3,(H,19,21)(H,22,23)/t11-,16+/m1/s1.
What are the key properties of (2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid?
(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 381.27 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 45490726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).