2,5-diamino-2-phenoxycarbonylpentanoic acid

C12H16N2O4 — CID 139650868

IUPAC2,5-diamino-2-phenoxycarbonylpentanoic acid
SMILESNCCCC(N)(C(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C12H16N2O4/c13-8-4-7-12(14,10(15)16)11(17)18-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,13-14H2,(H,15,16)
InChIKeyVBSNCCQVSVAIFO-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.11
Rot. Bonds6

About 2,5-diamino-2-phenoxycarbonylpentanoic acid

2,5-diamino-2-phenoxycarbonylpentanoic acid (PubChem CID 139650868) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2,5-diamino-2-phenoxycarbonylpentanoic acid.

Molecular Properties

Compound Name2,5-diamino-2-phenoxycarbonylpentanoic acid
PubChem CID139650868
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2,5-diamino-2-phenoxycarbonylpentanoic acid
SMILESNCCCC(N)(C(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C12H16N2O4/c13-8-4-7-12(14,10(15)16)11(17)18-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,13-14H2,(H,15,16)
InChIKeyVBSNCCQVSVAIFO-UHFFFAOYSA-N
XLogP0.11
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
CID 154079459
phenyl 4-aminobutanoate
CID 54753951
phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 54753950
phenyl 2-amino-2-methylpropanoate
CID 22002021
phenyl 2-amino-2,2-diphenylacetate
CID 142678162
phenyl 6-aminohexanoate
CID 67610552
(2S)-2,5-diamino-2-phenylpentanoic acid
CID 7141907
4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid
CID 141186655
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
2,5-diamino-2-phenylpentanoic acid;dihydrochloride
CID 17389596

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-2-phenoxycarbonylpentanoic acid?
The IUPAC name of 2,5-diamino-2-phenoxycarbonylpentanoic acid (CID 139650868) is 2,5-diamino-2-phenoxycarbonylpentanoic acid.
What is the SMILES notation for 2,5-diamino-2-phenoxycarbonylpentanoic acid?
The canonical SMILES for 2,5-diamino-2-phenoxycarbonylpentanoic acid is NCCCC(N)(C(=O)O)C(=O)Oc1ccccc1.
What is the InChIKey of 2,5-diamino-2-phenoxycarbonylpentanoic acid?
The InChIKey is VBSNCCQVSVAIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-8-4-7-12(14,10(15)16)11(17)18-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,13-14H2,(H,15,16).
What are the key properties of 2,5-diamino-2-phenoxycarbonylpentanoic acid?
2,5-diamino-2-phenoxycarbonylpentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-2-phenoxycarbonylpentanoic acid is sourced from PubChem (CID 139650868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).