2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate

C31H43N4O8PS — CID 143765396

IUPAC2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate
SMILESCC(C)OC(=O)CNP(=O)(NCC=O)c1ccc(Oc2cc(OC(C)C)cc(C(=O)Nc3nccs3)c2)cc1.CCOC(C)C
InChIInChI=1S/C26H31N4O7PS.C5H12O/c1-17(2)35-21-13-19(25(33)30-26-27-10-12-39-26)14-22(15-21)37-20-5-7-23(8-6-20)38(34,28-9-11-31)29-16-24(32)36-18(3)4;1-4-6-5(2)3/h5-8,10-15,17-18H,9,16H2,1-4H3,(H,27,30,33)(H2,28,29,34);5H,4H2,1-3H3
InChIKeyUDSOMJDOSQXKSR-UHFFFAOYSA-N
MW662.75 g/mol
LogP5.55
Rot. Bonds16

About 2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate

2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate (PubChem CID 143765396) has the molecular formula C31H43N4O8PS and a molecular weight of 662.75 g/mol. Its IUPAC name is 2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate.

Molecular Properties

Compound Name2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate
PubChem CID143765396
Molecular FormulaC31H43N4O8PS
Molecular Weight662.75 g/mol
Exact Mass662.25
IUPAC Name2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate
SMILESCC(C)OC(=O)CNP(=O)(NCC=O)c1ccc(Oc2cc(OC(C)C)cc(C(=O)Nc3nccs3)c2)cc1.CCOC(C)C
InChIInChI=1S/C26H31N4O7PS.C5H12O/c1-17(2)35-21-13-19(25(33)30-26-27-10-12-39-26)14-22(15-21)37-20-5-7-23(8-6-20)38(34,28-9-11-31)29-16-24(32)36-18(3)4;1-4-6-5(2)3/h5-8,10-15,17-18H,9,16H2,1-4H3,(H,27,30,33)(H2,28,29,34);5H,4H2,1-3H3
InChIKeyUDSOMJDOSQXKSR-UHFFFAOYSA-N
XLogP5.55
TPSA154.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]propanoate
CID 58528848
3-[4-(1-hydroxypropyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 10431822
3-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11190565
methyl N-[[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 23093077
[3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid
CID 58529028
[2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid
CID 58528871
3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935390
3-[4-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935414
3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 58528874
3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11363946
4-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 762358
3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935391

Frequently Asked Questions

What is the IUPAC name of 2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate?
The IUPAC name of 2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate (CID 143765396) is 2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate.
What is the SMILES notation for 2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate?
The canonical SMILES for 2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate is CC(C)OC(=O)CNP(=O)(NCC=O)c1ccc(Oc2cc(OC(C)C)cc(C(=O)Nc3nccs3)c2)cc1.CCOC(C)C.
What is the InChIKey of 2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate?
The InChIKey is UDSOMJDOSQXKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N4O7PS.C5H12O/c1-17(2)35-21-13-19(25(33)30-26-27-10-12-39-26)14-22(15-21)37-20-5-7-23(8-6-20)38(34,28-9-11-31)29-16-24(32)36-18(3)4;1-4-6-5(2)3/h5-8,10-15,17-18H,9,16H2,1-4H3,(H,27,30,33)(H2,28,29,34);5H,4H2,1-3H3.
What are the key properties of 2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate?
2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate has a molecular weight of 662.75 g/mol, XLogP of 5.55, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxypropane;propan-2-yl 2-[[(2-oxoethylamino)-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]acetate is sourced from PubChem (CID 143765396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).