(2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

C21H28IN3O7S — CID 46228324

IUPAC(2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESCC(=O)SCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H28IN3O7S/c1-13(26)33-12-4-6-17(20(30)31)25-21(32)24-16(19(28)29)5-2-3-11-23-18(27)14-7-9-15(22)10-8-14/h7-10,16-17H,2-6,11-12H2,1H3,(H,23,27)(H,28,29)(H,30,31)(H2,24,25,32)/t16-,17-/m0/s1
InChIKeyAQSRVAILSQOGEL-IRXDYDNUSA-N
MW593.44 g/mol
LogP2.46
Rot. Bonds14

About (2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

(2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (PubChem CID 46228324) has the molecular formula C21H28IN3O7S and a molecular weight of 593.44 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
PubChem CID46228324
Molecular FormulaC21H28IN3O7S
Molecular Weight593.44 g/mol
Exact Mass593.07
IUPAC Name(2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESCC(=O)SCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H28IN3O7S/c1-13(26)33-12-4-6-17(20(30)31)25-21(32)24-16(19(28)29)5-2-3-11-23-18(27)14-7-9-15(22)10-8-14/h7-10,16-17H,2-6,11-12H2,1H3,(H,23,27)(H,28,29)(H,30,31)(H2,24,25,32)/t16-,17-/m0/s1
InChIKeyAQSRVAILSQOGEL-IRXDYDNUSA-N
XLogP2.46
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.44
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (CID 46228324) is (2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is CC(=O)SCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The InChIKey is AQSRVAILSQOGEL-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H28IN3O7S/c1-13(26)33-12-4-6-17(20(30)31)25-21(32)24-16(19(28)29)5-2-3-11-23-18(27)14-7-9-15(22)10-8-14/h7-10,16-17H,2-6,11-12H2,1H3,(H,23,27)(H,28,29)(H,30,31)(H2,24,25,32)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
(2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid has a molecular weight of 593.44 g/mol, XLogP of 2.46, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-acetylsulfanyl-1-carboxybutyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 46228324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).