(4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid

C23H28N3O9P — CID 11800140

IUPAC(4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C23H28N3O9P/c1-15(27)25-20(13-16-7-9-18(10-8-16)35-36(32,33)34)23(31)26-19(11-12-21(28)29)22(30)24-14-17-5-3-2-4-6-17/h2-10,19-20H,11-14H2,1H3,(H,24,30)(H,25,27)(H,26,31)(H,28,29)(H2,32,33,34)/t19-,20-/m0/s1
InChIKeyJTQCGUIZAZBEBG-PMACEKPBSA-N
MW521.46 g/mol
LogP0.87
Rot. Bonds13

About (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid (PubChem CID 11800140) has the molecular formula C23H28N3O9P and a molecular weight of 521.46 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid
PubChem CID11800140
Molecular FormulaC23H28N3O9P
Molecular Weight521.46 g/mol
Exact Mass521.16
IUPAC Name(4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C23H28N3O9P/c1-15(27)25-20(13-16-7-9-18(10-8-16)35-36(32,33)34)23(31)26-19(11-12-21(28)29)22(30)24-14-17-5-3-2-4-6-17/h2-10,19-20H,11-14H2,1H3,(H,24,30)(H,25,27)(H,26,31)(H,28,29)(H2,32,33,34)/t19-,20-/m0/s1
InChIKeyJTQCGUIZAZBEBG-PMACEKPBSA-N
XLogP0.87
TPSA191.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 50.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Deltorphin II
CID 10033203
Delt-II
CID 14840431
N-Acetyl-L-Ile-L-Tyr-(R)-1-Amino-2-(4-Hydroxyphenyl)ethylphosphonic Acid
CID 18608377
Glu-Tyr
CID 515717
(2s)-2-{[(S)-{(1r)-1-[(N-Acetyl-L-Tyrosyl)amino]ethyl}(Hydroxy)phosphoryl]methyl}-4-Phenylbutanoic Acid
CID 112499886
N-Acetyl-O-phosphono-Tyr-Glu Dipentylamide
CID 444112
N-Acetyl-O-phosphono-Tyr-Glu-Glu-Ile-Glu
CID 42628614
EPQpYEEIPIYL
CID 44300143
Inhibitor 19
CID 53259050
4-[3-Carboxymethyl-3-(4-phosphonooxy-benzyl)-ureido]-4-[(3-cyclohexyl-propyl)-methyl-carbamoyl]butyric acid
CID 448585
deltorphine II
CID 9875567
4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-4-{1-[1-(carboxymethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propylcarbamoyl}-butyric acid
CID 9875568

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid (CID 11800140) is (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCc1ccccc1.
What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid?
The InChIKey is JTQCGUIZAZBEBG-PMACEKPBSA-N. The full InChI is InChI=1S/C23H28N3O9P/c1-15(27)25-20(13-16-7-9-18(10-8-16)35-36(32,33)34)23(31)26-19(11-12-21(28)29)22(30)24-14-17-5-3-2-4-6-17/h2-10,19-20H,11-14H2,1H3,(H,24,30)(H,25,27)(H,26,31)(H,28,29)(H2,32,33,34)/t19-,20-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid has a molecular weight of 521.46 g/mol, XLogP of 0.87, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(benzylamino)-5-oxopentanoic acid is sourced from PubChem (CID 11800140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).