(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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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).