2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid

C19H30N3O5PS — CID 70090703

IUPAC2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid
SMILESNCCCCCCP(=O)(O)NC1CCSC(c2ccccc2)N(CC(=O)O)C1=O
InChIInChI=1S/C19H30N3O5PS/c20-11-6-1-2-7-12-28(26,27)21-16-10-13-29-19(15-8-4-3-5-9-15)22(18(16)25)14-17(23)24/h3-5,8-9,16,19H,1-2,6-7,10-14,20H2,(H,23,24)(H2,21,26,27)
InChIKeyRLEZDEUOQLKTKL-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.40
Rot. Bonds11

About 2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid

2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid (PubChem CID 70090703) has the molecular formula C19H30N3O5PS and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid
PubChem CID70090703
Molecular FormulaC19H30N3O5PS
Molecular Weight443.51 g/mol
Exact Mass443.16
IUPAC Name2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid
SMILESNCCCCCCP(=O)(O)NC1CCSC(c2ccccc2)N(CC(=O)O)C1=O
InChIInChI=1S/C19H30N3O5PS/c20-11-6-1-2-7-12-28(26,27)21-16-10-13-29-19(15-8-4-3-5-9-15)22(18(16)25)14-17(23)24/h3-5,8-9,16,19H,1-2,6-7,10-14,20H2,(H,23,24)(H2,21,26,27)
InChIKeyRLEZDEUOQLKTKL-UHFFFAOYSA-N
XLogP2.40
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid?
The IUPAC name of 2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid (CID 70090703) is 2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid is NCCCCCCP(=O)(O)NC1CCSC(c2ccccc2)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid?
The InChIKey is RLEZDEUOQLKTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N3O5PS/c20-11-6-1-2-7-12-28(26,27)21-16-10-13-29-19(15-8-4-3-5-9-15)22(18(16)25)14-17(23)24/h3-5,8-9,16,19H,1-2,6-7,10-14,20H2,(H,23,24)(H2,21,26,27).
What are the key properties of 2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid?
2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid has a molecular weight of 443.51 g/mol, XLogP of 2.40, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-aminohexyl(hydroxy)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazepan-3-yl]acetic acid is sourced from PubChem (CID 70090703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).