[4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate

C16H23N4O7P — CID 51002669

IUPAC[4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCN1CCNC1=O
InChIInChI=1S/C16H23N4O7P/c1-11(21)19-14(15(22)17-6-8-20-9-7-18-16(20)23)10-12-2-4-13(5-3-12)27-28(24,25)26/h2-5,14H,6-10H2,1H3,(H,17,22)(H,18,23)(H,19,21)(H2,24,25,26)/t14-/m0/s1
InChIKeySJDOWWNSGLJFLG-AWEZNQCLSA-N
MW414.36 g/mol
LogP-0.65
Rot. Bonds9

About [4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate (PubChem CID 51002669) has the molecular formula C16H23N4O7P and a molecular weight of 414.36 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate
PubChem CID51002669
Molecular FormulaC16H23N4O7P
Molecular Weight414.36 g/mol
Exact Mass414.13
IUPAC Name[4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCN1CCNC1=O
InChIInChI=1S/C16H23N4O7P/c1-11(21)19-14(15(22)17-6-8-20-9-7-18-16(20)23)10-12-2-4-13(5-3-12)27-28(24,25)26/h2-5,14H,6-10H2,1H3,(H,17,22)(H,18,23)(H,19,21)(H2,24,25,26)/t14-/m0/s1
InChIKeySJDOWWNSGLJFLG-AWEZNQCLSA-N
XLogP-0.65
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate with MolForge

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Related Compounds

H-Tyr-NMe-D-Ala-Phe-Sar-NH2
CID 24853671
Segetalin G
CID 10436647
4-[(2S)-2-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1R)-1-phenylethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-acetamidoethyl]phenoxyphosphonic acid
CID 11505920
4-[(2S)-2-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-(methylcarbamoyl)propyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-acetamidoethyl]phenoxyphosphonic acid
CID 11527533
(2S)-4-carbamoyl-2-{[(2S)-1-[(2S)-2-[(2S)-2-acetamido-3-[4-(phosphonooxy)phenyl]propanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}butanoic acid
CID 11541933
4-[(2S)-2-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-1-phenylethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-acetamidoethyl]phenoxyphosphonic acid
CID 11578573
4-[(2S)-2-{[(2S)-1-[(2S)-2-{[(1S)-1-(benzylcarbamoyl)-3-carbamoylpropyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-acetamidoethyl]phenoxyphosphonic acid
CID 11721811
4-[(2S)-2-{[(2S)-1-[(2S)-2-{[(1S)-1,3-dicarbamoylpropyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-acetamidoethyl]phenoxyphosphonic acid
CID 24768129
H-Tyr-Pro-Ala-Phe-NH2
CID 44428865
H-Tyr-Pro-Phe-Ala-NH2
CID 44428877
Ypaa-NH2
CID 44577307
Cyclo-(L-Pro-L-Tyr-L-Pro-Val-)
CID 10027074

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate (CID 51002669) is [4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCN1CCNC1=O.
What is the InChIKey of [4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate?
The InChIKey is SJDOWWNSGLJFLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N4O7P/c1-11(21)19-14(15(22)17-6-8-20-9-7-18-16(20)23)10-12-2-4-13(5-3-12)27-28(24,25)26/h2-5,14H,6-10H2,1H3,(H,17,22)(H,18,23)(H,19,21)(H2,24,25,26)/t14-/m0/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate?
[4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate has a molecular weight of 414.36 g/mol, XLogP of -0.65, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 51002669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).