(2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid

C15H19BrN2O4S — CID 44601991

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid
SMILESC#CCNCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)O
InChIInChI=1S/C15H19BrN2O4S/c1-3-8-17-9-10-23(21,22)18(12(2)15(19)20)11-13-4-6-14(16)7-5-13/h1,4-7,12,17H,8-11H2,2H3,(H,19,20)/t12-/m0/s1
InChIKeyUJVAWJFYSPZHHL-LBPRGKRZSA-N
MW403.30 g/mol
LogP1.28
Rot. Bonds9

About (2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid

(2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid (PubChem CID 44601991) has the molecular formula C15H19BrN2O4S and a molecular weight of 403.30 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid
PubChem CID44601991
Molecular FormulaC15H19BrN2O4S
Molecular Weight403.30 g/mol
Exact Mass402.02
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid
SMILESC#CCNCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)O
InChIInChI=1S/C15H19BrN2O4S/c1-3-8-17-9-10-23(21,22)18(12(2)15(19)20)11-13-4-6-14(16)7-5-13/h1,4-7,12,17H,8-11H2,2H3,(H,19,20)/t12-/m0/s1
InChIKeyUJVAWJFYSPZHHL-LBPRGKRZSA-N
XLogP1.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid (CID 44601991) is (2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid is C#CCNCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid?
The InChIKey is UJVAWJFYSPZHHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BrN2O4S/c1-3-8-17-9-10-23(21,22)18(12(2)15(19)20)11-13-4-6-14(16)7-5-13/h1,4-7,12,17H,8-11H2,2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid?
(2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid has a molecular weight of 403.30 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid is sourced from PubChem (CID 44601991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).