(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid

C20H26AlN3O8 — CID 145300709

IUPAC(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESC=[Al]c1cccc(C(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1
InChIInChI=1S/C19H24N3O8.CH2.Al/c23-15(24)10-9-14(18(28)29)22-19(30)21-13(17(26)27)8-4-5-11-20-16(25)12-6-2-1-3-7-12;;/h1-2,6-7,13-14H,4-5,8-11H2,(H,20,25)(H,23,24)(H,26,27)(H,28,29)(H2,21,22,30);1H2;/t13?,14-;;/m0../s1
InChIKeyRYMDKQPJJWOZEV-HNYZGNTBSA-N
MW463.42 g/mol
LogP-0.58
Rot. Bonds14

About (2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 145300709) has the molecular formula C20H26AlN3O8 and a molecular weight of 463.42 g/mol. Its IUPAC name is (2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID145300709
Molecular FormulaC20H26AlN3O8
Molecular Weight463.42 g/mol
Exact Mass463.15
IUPAC Name(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESC=[Al]c1cccc(C(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1
InChIInChI=1S/C19H24N3O8.CH2.Al/c23-15(24)10-9-14(18(28)29)22-19(30)21-13(17(26)27)8-4-5-11-20-16(25)12-6-2-1-3-7-12;;/h1-2,6-7,13-14H,4-5,8-11H2,(H,20,25)(H,23,24)(H,26,27)(H,28,29)(H2,21,22,30);1H2;/t13?,14-;;/m0../s1
InChIKeyRYMDKQPJJWOZEV-HNYZGNTBSA-N
XLogP-0.58
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
CID 90695532
CID 90695532
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid
CID 89418097
(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 24953446
2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145069075
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 145300709) is (2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid is C=[Al]c1cccc(C(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is RYMDKQPJJWOZEV-HNYZGNTBSA-N. The full InChI is InChI=1S/C19H24N3O8.CH2.Al/c23-15(24)10-9-14(18(28)29)22-19(30)21-13(17(26)27)8-4-5-11-20-16(25)12-6-2-1-3-7-12;;/h1-2,6-7,13-14H,4-5,8-11H2,(H,20,25)(H,23,24)(H,26,27)(H,28,29)(H2,21,22,30);1H2;/t13?,14-;;/m0../s1.
What are the key properties of (2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 463.42 g/mol, XLogP of -0.58, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 145300709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).