(2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide

C19H32N3O5PS — CID 71811846

IUPAC(2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide
SMILESCCOP(=O)(CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(SC)cc1)OCC
InChIInChI=1S/C19H32N3O5PS/c1-6-26-28(25,27-7-2)13-20-18(23)17(12-14(3)4)22-19(24)21-15-8-10-16(29-5)11-9-15/h8-11,14,17H,6-7,12-13H2,1-5H3,(H,20,23)(H2,21,22,24)/t17-/m0/s1
InChIKeyIZJUGUJPXFXTQE-KRWDZBQOSA-N
MW445.52 g/mol
LogP4.28
Rot. Bonds12

About (2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide

(2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide (PubChem CID 71811846) has the molecular formula C19H32N3O5PS and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide
PubChem CID71811846
Molecular FormulaC19H32N3O5PS
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name(2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide
SMILESCCOP(=O)(CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(SC)cc1)OCC
InChIInChI=1S/C19H32N3O5PS/c1-6-26-28(25,27-7-2)13-20-18(23)17(12-14(3)4)22-19(24)21-15-8-10-16(29-5)11-9-15/h8-11,14,17H,6-7,12-13H2,1-5H3,(H,20,23)(H2,21,22,24)/t17-/m0/s1
InChIKeyIZJUGUJPXFXTQE-KRWDZBQOSA-N
XLogP4.28
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide?
The IUPAC name of (2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide (CID 71811846) is (2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide.
What is the SMILES notation for (2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide?
The canonical SMILES for (2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide is CCOP(=O)(CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(SC)cc1)OCC.
What is the InChIKey of (2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide?
The InChIKey is IZJUGUJPXFXTQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H32N3O5PS/c1-6-26-28(25,27-7-2)13-20-18(23)17(12-14(3)4)22-19(24)21-15-8-10-16(29-5)11-9-15/h8-11,14,17H,6-7,12-13H2,1-5H3,(H,20,23)(H2,21,22,24)/t17-/m0/s1.
What are the key properties of (2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide?
(2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide has a molecular weight of 445.52 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(diethoxyphosphorylmethyl)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanamide is sourced from PubChem (CID 71811846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).