(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid

C15H23N3O4 — CID 91045308

IUPAC(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
SMILESNCCCC[C@H](N)C(=O)Oc1ccc(C[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)15(21)22-11-6-4-10(5-7-11)9-13(18)14(19)20/h4-7,12-13H,1-3,8-9,16-18H2,(H,19,20)/t12-,13+/m0/s1
InChIKeyBBIOWUCZVKWIHM-QWHCGFSZSA-N
MW309.37 g/mol
LogP0.00
Rot. Bonds9

About (2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid

(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid (PubChem CID 91045308) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
PubChem CID91045308
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
SMILESNCCCC[C@H](N)C(=O)Oc1ccc(C[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)15(21)22-11-6-4-10(5-7-11)9-13(18)14(19)20/h4-7,12-13H,1-3,8-9,16-18H2,(H,19,20)/t12-,13+/m0/s1
InChIKeyBBIOWUCZVKWIHM-QWHCGFSZSA-N
XLogP0.00
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid
CID 173499927
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
(4-methylphenyl) (2S)-2,6-diaminohexanoate
CID 155774023
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid
CID 135206229
[4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate
CID 89081169
2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
CID 56935731
2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid)
CID 173054936
(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid
CID 66562275
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid (CID 91045308) is (2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid is NCCCC[C@H](N)C(=O)Oc1ccc(C[C@@H](N)C(=O)O)cc1.
What is the InChIKey of (2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid?
The InChIKey is BBIOWUCZVKWIHM-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)15(21)22-11-6-4-10(5-7-11)9-13(18)14(19)20/h4-7,12-13H,1-3,8-9,16-18H2,(H,19,20)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid?
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid has a molecular weight of 309.37 g/mol, XLogP of 0.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 91045308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).