[4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate

C16H24N3O7PS — CID 10741438

IUPAC[4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate
SMILESCC(=O)NCCNC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCS
InChIInChI=1S/C16H24N3O7PS/c1-11(20)17-7-8-18-16(22)14(19-15(21)6-9-28)10-12-2-4-13(5-3-12)26-27(23,24)25/h2-5,14,28H,6-10H2,1H3,(H,17,20)(H,18,22)(H,19,21)(H2,23,24,25)/t14-/m0/s1
InChIKeyOTCPVKLMRITHJA-AWEZNQCLSA-N
MW433.42 g/mol
LogP-0.24
Rot. Bonds11

About [4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate

[4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate (PubChem CID 10741438) has the molecular formula C16H24N3O7PS and a molecular weight of 433.42 g/mol. Its IUPAC name is [4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate
PubChem CID10741438
Molecular FormulaC16H24N3O7PS
Molecular Weight433.42 g/mol
Exact Mass433.11
IUPAC Name[4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate
SMILESCC(=O)NCCNC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCS
InChIInChI=1S/C16H24N3O7PS/c1-11(20)17-7-8-18-16(22)14(19-15(21)6-9-28)10-12-2-4-13(5-3-12)26-27(23,24)25/h2-5,14,28H,6-10H2,1H3,(H,17,20)(H,18,22)(H,19,21)(H2,23,24,25)/t14-/m0/s1
InChIKeyOTCPVKLMRITHJA-AWEZNQCLSA-N
XLogP-0.24
TPSA154.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 5-0.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate
CID 101247885
[4-(2-acetamidoethyl)phenyl] dihydrogen phosphate
CID 56630055
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid
CID 100973464
[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 51002670
[4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate
CID 51002669
4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid
CID 144944983
[4-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]propyl]phenyl] dihydrogen phosphate
CID 89399427
[4-[(2S)-2-acetamido-3-[[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(pentylamino)propan-2-yl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 11800644
[2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 102030186
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 134826569
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73350151

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate (CID 10741438) is [4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate is CC(=O)NCCNC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCS.
What is the InChIKey of [4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate?
The InChIKey is OTCPVKLMRITHJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N3O7PS/c1-11(20)17-7-8-18-16(22)14(19-15(21)6-9-28)10-12-2-4-13(5-3-12)26-27(23,24)25/h2-5,14,28H,6-10H2,1H3,(H,17,20)(H,18,22)(H,19,21)(H2,23,24,25)/t14-/m0/s1.
What are the key properties of [4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate?
[4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate has a molecular weight of 433.42 g/mol, XLogP of -0.24, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 10741438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).