(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid

C13H13BrN2O3 — CID 11336314

IUPAC(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2c(Br)cccc12)C(=O)O
InChIInChI=1S/C13H13BrN2O3/c1-7(17)16-11(13(18)19)5-8-6-15-12-9(8)3-2-4-10(12)14/h2-4,6,11,15H,5H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyTZHTUVZZNLKONV-NSHDSACASA-N
MW325.16 g/mol
LogP2.06
Rot. Bonds4

About (2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid

(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid (PubChem CID 11336314) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid
PubChem CID11336314
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2c(Br)cccc12)C(=O)O
InChIInChI=1S/C13H13BrN2O3/c1-7(17)16-11(13(18)19)5-8-6-15-12-9(8)3-2-4-10(12)14/h2-4,6,11,15H,5H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyTZHTUVZZNLKONV-NSHDSACASA-N
XLogP2.06
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-acetamido-3-(7-iodo-1H-indol-3-yl)propanoic acid
CID 11574284
(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
CID 118709357
methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate
CID 100944705
2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid
CID 166609238
ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 16738402
3-(7-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737435
2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid
CID 166609016
3-(7-amino-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166609288
(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid;morpholine
CID 86738095
3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol
CID 145142405
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71396240
2-acetamido-3-(2,4-dibromophenyl)propanoic acid
CID 167731368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid (CID 11336314) is (2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid is CC(=O)N[C@@H](Cc1c[nH]c2c(Br)cccc12)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid?
The InChIKey is TZHTUVZZNLKONV-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-7(17)16-11(13(18)19)5-8-6-15-12-9(8)3-2-4-10(12)14/h2-4,6,11,15H,5H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid?
(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid has a molecular weight of 325.16 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11336314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).