(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

C13H19N3O4 — CID 104905925

IUPAC(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESNCCCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H19N3O4/c14-6-1-7-15-13(20)16-11(12(18)19)8-9-2-4-10(17)5-3-9/h2-5,11,17H,1,6-8,14H2,(H,18,19)(H2,15,16,20)/t11-/m1/s1
InChIKeyQXKIOWYEHIKPLV-LLVKDONJSA-N
MW281.31 g/mol
LogP0.04
Rot. Bonds7

About (2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 104905925) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID104905925
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESNCCCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H19N3O4/c14-6-1-7-15-13(20)16-11(12(18)19)8-9-2-4-10(17)5-3-9/h2-5,11,17H,1,6-8,14H2,(H,18,19)(H2,15,16,20)/t11-/m1/s1
InChIKeyQXKIOWYEHIKPLV-LLVKDONJSA-N
XLogP0.04
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222960
3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
CID 61194452
(2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905933
(2R)-2-(2-cyclopropylethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905935
2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 61403134
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 115408106
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 104905925) is (2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is NCCCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is QXKIOWYEHIKPLV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N3O4/c14-6-1-7-15-13(20)16-11(12(18)19)8-9-2-4-10(17)5-3-9/h2-5,11,17H,1,6-8,14H2,(H,18,19)(H2,15,16,20)/t11-/m1/s1.
What are the key properties of (2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.04, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 104905925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).