(2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid

C14H17N5O6 — CID 71449718

IUPAC(2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(/N=N/c1ccc(C(N)=O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H17N5O6/c1-19(14(25)16-10(13(23)24)6-7-11(20)21)18-17-9-4-2-8(3-5-9)12(15)22/h2-5,10H,6-7H2,1H3,(H2,15,22)(H,16,25)(H,20,21)(H,23,24)/b18-17+/t10-/m0/s1
InChIKeyZYSCLAXTXJEDMC-ZRQYBVSLSA-N
MW351.32 g/mol
LogP0.74
Rot. Bonds8

About (2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid

(2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid (PubChem CID 71449718) has the molecular formula C14H17N5O6 and a molecular weight of 351.32 g/mol. Its IUPAC name is (2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid
PubChem CID71449718
Molecular FormulaC14H17N5O6
Molecular Weight351.32 g/mol
Exact Mass351.12
IUPAC Name(2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(/N=N/c1ccc(C(N)=O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H17N5O6/c1-19(14(25)16-10(13(23)24)6-7-11(20)21)18-17-9-4-2-8(3-5-9)12(15)22/h2-5,10H,6-7H2,1H3,(H2,15,22)(H,16,25)(H,20,21)(H,23,24)/b18-17+/t10-/m0/s1
InChIKeyZYSCLAXTXJEDMC-ZRQYBVSLSA-N
XLogP0.74
TPSA174.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid
CID 58071578
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539
2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]pentanedioic acid
CID 61192921
2-[[ethyl(phenyl)carbamoyl]amino]pentanedioic acid
CID 61191995
2-[[methyl(2-methylpropyl)carbamoyl]amino]pentanedioic acid
CID 61196782
(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 61194747
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695
(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
CID 141207509
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid
CID 61429121
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 104553076

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid (CID 71449718) is (2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid is CN(/N=N/c1ccc(C(N)=O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid?
The InChIKey is ZYSCLAXTXJEDMC-ZRQYBVSLSA-N. The full InChI is InChI=1S/C14H17N5O6/c1-19(14(25)16-10(13(23)24)6-7-11(20)21)18-17-9-4-2-8(3-5-9)12(15)22/h2-5,10H,6-7H2,1H3,(H2,15,22)(H,16,25)(H,20,21)(H,23,24)/b18-17+/t10-/m0/s1.
What are the key properties of (2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid?
(2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid has a molecular weight of 351.32 g/mol, XLogP of 0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 71449718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).