(2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid

C19H23N3O6S — CID 15850737

IUPAC(2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNCCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H23N3O6S/c20-11-4-12-28-15-9-7-14(8-10-15)18(23)21-13-17(19(24)25)22-29(26,27)16-5-2-1-3-6-16/h1-3,5-10,17,22H,4,11-13,20H2,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyKHXNKEZZXPWYLN-KRWDZBQOSA-N
MW421.48 g/mol
LogP0.58
Rot. Bonds11

About (2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid

(2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid (PubChem CID 15850737) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid
PubChem CID15850737
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name(2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNCCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H23N3O6S/c20-11-4-12-28-15-9-7-14(8-10-15)18(23)21-13-17(19(24)25)22-29(26,27)16-5-2-1-3-6-16/h1-3,5-10,17,22H,4,11-13,20H2,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyKHXNKEZZXPWYLN-KRWDZBQOSA-N
XLogP0.58
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid?
The IUPAC name of (2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid (CID 15850737) is (2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid.
What is the SMILES notation for (2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid?
The canonical SMILES for (2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid is NCCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid?
The InChIKey is KHXNKEZZXPWYLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O6S/c20-11-4-12-28-15-9-7-14(8-10-15)18(23)21-13-17(19(24)25)22-29(26,27)16-5-2-1-3-6-16/h1-3,5-10,17,22H,4,11-13,20H2,(H,21,23)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid?
(2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid has a molecular weight of 421.48 g/mol, XLogP of 0.58, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-(3-aminopropoxy)benzoyl]amino]-2-(benzenesulfonamido)propanoic acid is sourced from PubChem (CID 15850737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).