(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid

C15H18BrNO3S — CID 11176204

IUPAC(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc21)C(=O)O
InChIInChI=1S/C15H18BrNO3S/c1-8(15(19)20)17-14(18)13(7-21)12-4-2-9-6-10(16)3-5-11(9)12/h3,5-6,8,12-13,21H,2,4,7H2,1H3,(H,17,18)(H,19,20)/t8-,12-,13-/m0/s1
InChIKeyMHVZLJWXYUFXBH-HJIKLVIJSA-N
MW372.28 g/mol
LogP2.61
Rot. Bonds5

About (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 11176204) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID11176204
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc21)C(=O)O
InChIInChI=1S/C15H18BrNO3S/c1-8(15(19)20)17-14(18)13(7-21)12-4-2-9-6-10(16)3-5-11(9)12/h3,5-6,8,12-13,21H,2,4,7H2,1H3,(H,17,18)(H,19,20)/t8-,12-,13-/m0/s1
InChIKeyMHVZLJWXYUFXBH-HJIKLVIJSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid (CID 11176204) is (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is MHVZLJWXYUFXBH-HJIKLVIJSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-8(15(19)20)17-14(18)13(7-21)12-4-2-9-6-10(16)3-5-11(9)12/h3,5-6,8,12-13,21H,2,4,7H2,1H3,(H,17,18)(H,19,20)/t8-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 372.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 11176204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).