(2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid

C20H25FN4O9 — CID 155883781

IUPAC(2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
SMILESO=CO[C@@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H25FN4O9/c21-13-5-3-12(4-6-13)18(30)22-9-1-2-15(27)25-16(34-11-26)10-23-20(33)24-14(19(31)32)7-8-17(28)29/h3-6,11,14,16H,1-2,7-10H2,(H,22,30)(H,25,27)(H,28,29)(H,31,32)(H2,23,24,33)/t14-,16-/m0/s1
InChIKeyUQDDDTWGJRCFMO-HOCLYGCPSA-N
MW484.44 g/mol
LogP-0.43
Rot. Bonds15

About (2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid (PubChem CID 155883781) has the molecular formula C20H25FN4O9 and a molecular weight of 484.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
PubChem CID155883781
Molecular FormulaC20H25FN4O9
Molecular Weight484.44 g/mol
Exact Mass484.16
IUPAC Name(2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
SMILESO=CO[C@@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H25FN4O9/c21-13-5-3-12(4-6-13)18(30)22-9-1-2-15(27)25-16(34-11-26)10-23-20(33)24-14(19(31)32)7-8-17(28)29/h3-6,11,14,16H,1-2,7-10H2,(H,22,30)(H,25,27)(H,28,29)(H,31,32)(H2,23,24,33)/t14-,16-/m0/s1
InChIKeyUQDDDTWGJRCFMO-HOCLYGCPSA-N
XLogP-0.43
TPSA200.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid (CID 155883781) is (2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid is O=CO[C@@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?
The InChIKey is UQDDDTWGJRCFMO-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H25FN4O9/c21-13-5-3-12(4-6-13)18(30)22-9-1-2-15(27)25-16(34-11-26)10-23-20(33)24-14(19(31)32)7-8-17(28)29/h3-6,11,14,16H,1-2,7-10H2,(H,22,30)(H,25,27)(H,28,29)(H,31,32)(H2,23,24,33)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid has a molecular weight of 484.44 g/mol, XLogP of -0.43, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155883781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).