(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C22H29FN3O13P — CID 86306042

IUPAC(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C22H29FN3O13P/c23-13-5-3-12(4-6-13)19(30)25-15(21(33)34)7-9-17(27)24-14(20(31)32)2-1-11-39-40(37,38)26-16(22(35)36)8-10-18(28)29/h3-6,14-16H,1-2,7-11H2,(H,24,27)(H,25,30)(H,28,29)(H,31,32)(H,33,34)(H,35,36)(H2,26,37,38)/t14-,15-,16-/m0/s1
InChIKeyRHOKGKWGPOEIFI-JYJNAYRXSA-N
MW593.45 g/mol
LogP0.16
Rot. Bonds19

About (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 86306042) has the molecular formula C22H29FN3O13P and a molecular weight of 593.45 g/mol. Its IUPAC name is (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID86306042
Molecular FormulaC22H29FN3O13P
Molecular Weight593.45 g/mol
Exact Mass593.14
IUPAC Name(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C22H29FN3O13P/c23-13-5-3-12(4-6-13)19(30)25-15(21(33)34)7-9-17(27)24-14(20(31)32)2-1-11-39-40(37,38)26-16(22(35)36)8-10-18(28)29/h3-6,14-16H,1-2,7-11H2,(H,24,27)(H,25,30)(H,28,29)(H,31,32)(H,33,34)(H,35,36)(H2,26,37,38)/t14-,15-,16-/m0/s1
InChIKeyRHOKGKWGPOEIFI-JYJNAYRXSA-N
XLogP0.16
TPSA265.96 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.45
LogP ≤ 50.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid with MolForge

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Related Compounds

Proglumide
CID 4922
Ctt-1057
CID 73386645
N-benzoylglutamic acid
CID 111218
(S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)pentyl)ureido)pentanedioic acid
CID 25178768
N-Benzoyl-L-glutamic acid
CID 11345724
N2-Benzoyl-L-glutamine
CID 10868697
(2S)-2-[[(1S)-1-carboxy-5-[2-[(4-fluorobenzoyl)amino]ethylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145994234
US10736974, Entry 17
CID 154619079
(+)-N-Benzoylglutamic acid
CID 11207465
tetrapotassium;(2S)-2-[[[(2S)-2-benzamido-2-carboxylatoethoxy]-oxidophosphoryl]amino]pentanedioate
CID 44437842
tetrapotassium;(2S)-2-[[[(2S)-2-[benzoyl(methyl)amino]-2-carboxylatoethoxy]-oxidophosphoryl]amino]pentanedioate
CID 44437850
tripotassium;(2S)-2-[[2-[benzoyl(methyl)amino]ethoxy-oxidophosphoryl]amino]pentanedioate
CID 44437853

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 86306042) is (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is RHOKGKWGPOEIFI-JYJNAYRXSA-N. The full InChI is InChI=1S/C22H29FN3O13P/c23-13-5-3-12(4-6-13)19(30)25-15(21(33)34)7-9-17(27)24-14(20(31)32)2-1-11-39-40(37,38)26-16(22(35)36)8-10-18(28)29/h3-6,14-16H,1-2,7-11H2,(H,24,27)(H,25,30)(H,28,29)(H,31,32)(H,33,34)(H,35,36)(H2,26,37,38)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 593.45 g/mol, XLogP of 0.16, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[(4-fluorobenzoyl)amino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 86306042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).