(2S)-2-(3-carbamimidoylanilino)pentanedioic acid

C12H15N3O4 — CID 151710941

IUPAC(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
SMILES[H]/N=C(\N)c1cccc(N[C@@H](CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C12H15N3O4/c13-11(14)7-2-1-3-8(6-7)15-9(12(18)19)4-5-10(16)17/h1-3,6,9,15H,4-5H2,(H3,13,14)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyRGNYILDYAVZLCI-VIFPVBQESA-N
MW265.27 g/mol
LogP0.70
Rot. Bonds7

About (2S)-2-(3-carbamimidoylanilino)pentanedioic acid

(2S)-2-(3-carbamimidoylanilino)pentanedioic acid (PubChem CID 151710941) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (2S)-2-(3-carbamimidoylanilino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
PubChem CID151710941
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
SMILES[H]/N=C(\N)c1cccc(N[C@@H](CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C12H15N3O4/c13-11(14)7-2-1-3-8(6-7)15-9(12(18)19)4-5-10(16)17/h1-3,6,9,15H,4-5H2,(H3,13,14)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyRGNYILDYAVZLCI-VIFPVBQESA-N
XLogP0.70
TPSA136.50 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide
CID 70078867
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide
CID 70081161
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride
CID 139616420
3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
CID 70098656
3-(3-methylbutylamino)benzenecarboximidamide
CID 70080138
1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid
CID 67827969
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68830728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carbamimidoylanilino)pentanedioic acid?
The IUPAC name of (2S)-2-(3-carbamimidoylanilino)pentanedioic acid (CID 151710941) is (2S)-2-(3-carbamimidoylanilino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(3-carbamimidoylanilino)pentanedioic acid?
The canonical SMILES for (2S)-2-(3-carbamimidoylanilino)pentanedioic acid is [H]/N=C(\N)c1cccc(N[C@@H](CCC(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-(3-carbamimidoylanilino)pentanedioic acid?
The InChIKey is RGNYILDYAVZLCI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O4/c13-11(14)7-2-1-3-8(6-7)15-9(12(18)19)4-5-10(16)17/h1-3,6,9,15H,4-5H2,(H3,13,14)(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-carbamimidoylanilino)pentanedioic acid?
(2S)-2-(3-carbamimidoylanilino)pentanedioic acid has a molecular weight of 265.27 g/mol, XLogP of 0.70, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carbamimidoylanilino)pentanedioic acid is sourced from PubChem (CID 151710941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).