(2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C20H27FN3O11P — CID 91757942

IUPAC(2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C20H27FN3O11P/c1-10(2)16(23-17(27)11-3-5-12(21)6-4-11)18(28)22-14(20(31)32)9-35-36(33,34)24-13(19(29)30)7-8-15(25)26/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)(H,31,32)(H2,24,33,34)/t13-,14-,16-/m0/s1
InChIKeyOEWFGJXRSPYZTR-DZKIICNBSA-N
MW535.42 g/mol
LogP0.17
Rot. Bonds15

About (2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 91757942) has the molecular formula C20H27FN3O11P and a molecular weight of 535.42 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID91757942
Molecular FormulaC20H27FN3O11P
Molecular Weight535.42 g/mol
Exact Mass535.14
IUPAC Name(2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C20H27FN3O11P/c1-10(2)16(23-17(27)11-3-5-12(21)6-4-11)18(28)22-14(20(31)32)9-35-36(33,34)24-13(19(29)30)7-8-15(25)26/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)(H,31,32)(H2,24,33,34)/t13-,14-,16-/m0/s1
InChIKeyOEWFGJXRSPYZTR-DZKIICNBSA-N
XLogP0.17
TPSA228.66 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.42
LogP ≤ 50.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 91757942) is (2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is OEWFGJXRSPYZTR-DZKIICNBSA-N. The full InChI is InChI=1S/C20H27FN3O11P/c1-10(2)16(23-17(27)11-3-5-12(21)6-4-11)18(28)22-14(20(31)32)9-35-36(33,34)24-13(19(29)30)7-8-15(25)26/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)(H,31,32)(H2,24,33,34)/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
(2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 535.42 g/mol, XLogP of 0.17, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-2-carboxy-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 91757942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).