(3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid

C22H27BrN4O9S — CID 10196872

IUPAC(3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(=O)SC[C@@H](Cc1ccc(NC(=O)C(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)CBr
InChIInChI=1S/C22H27BrN4O9S/c1-12(28)37-11-15(8-13-2-4-14(5-3-13)25-21(34)22(35)36)26-20(33)16(9-19(31)32)27-17(29)6-7-24-18(30)10-23/h2-5,15-16H,6-11H2,1H3,(H,24,30)(H,25,34)(H,26,33)(H,27,29)(H,31,32)(H,35,36)/t15-,16+/m1/s1
InChIKeyGNOLVTRTBBOELF-CVEARBPZSA-N
MW603.45 g/mol
LogP-0.12
Rot. Bonds14

About (3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid

(3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 10196872) has the molecular formula C22H27BrN4O9S and a molecular weight of 603.45 g/mol. Its IUPAC name is (3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid
PubChem CID10196872
Molecular FormulaC22H27BrN4O9S
Molecular Weight603.45 g/mol
Exact Mass602.07
IUPAC Name(3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(=O)SC[C@@H](Cc1ccc(NC(=O)C(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)CBr
InChIInChI=1S/C22H27BrN4O9S/c1-12(28)37-11-15(8-13-2-4-14(5-3-13)25-21(34)22(35)36)26-20(33)16(9-19(31)32)27-17(29)6-7-24-18(30)10-23/h2-5,15-16H,6-11H2,1H3,(H,24,30)(H,25,34)(H,26,33)(H,27,29)(H,31,32)(H,35,36)/t15-,16+/m1/s1
InChIKeyGNOLVTRTBBOELF-CVEARBPZSA-N
XLogP-0.12
TPSA208.07 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.45
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid (CID 10196872) is (3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid is CC(=O)SC[C@@H](Cc1ccc(NC(=O)C(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)CBr.
What is the InChIKey of (3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is GNOLVTRTBBOELF-CVEARBPZSA-N. The full InChI is InChI=1S/C22H27BrN4O9S/c1-12(28)37-11-15(8-13-2-4-14(5-3-13)25-21(34)22(35)36)26-20(33)16(9-19(31)32)27-17(29)6-7-24-18(30)10-23/h2-5,15-16H,6-11H2,1H3,(H,24,30)(H,25,34)(H,26,33)(H,27,29)(H,31,32)(H,35,36)/t15-,16+/m1/s1.
What are the key properties of (3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid?
(3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 603.45 g/mol, XLogP of -0.12, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R)-1-acetylsulfanyl-3-[4-(oxaloamino)phenyl]propan-2-yl]amino]-3-[3-[(2-bromoacetyl)amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 10196872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).