(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid

C13H16N2O3 — CID 113465864

IUPAC(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid
SMILESC=CCCNC(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H16N2O3/c1-2-3-9-14-13(18)15-11(12(16)17)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2,(H,16,17)(H2,14,15,18)/t11-/m1/s1
InChIKeyOWQNIPGUHKJMKC-LLVKDONJSA-N
MW248.28 g/mol
LogP1.69
Rot. Bonds6

About (2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid

(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid (PubChem CID 113465864) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid
PubChem CID113465864
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid
SMILESC=CCCNC(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H16N2O3/c1-2-3-9-14-13(18)15-11(12(16)17)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2,(H,16,17)(H2,14,15,18)/t11-/m1/s1
InChIKeyOWQNIPGUHKJMKC-LLVKDONJSA-N
XLogP1.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid
CID 113364436
(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
CID 103995825
(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid
CID 103999864
(2S)-2-[2-(dimethylamino)ethylcarbamoylamino]-2-phenylacetic acid
CID 104898882
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
(2R)-2-(but-3-enoylamino)-2-phenylacetic acid
CID 62679483
(2R)-2-phenyl-2-(2-thiophen-2-ylethylcarbamoylamino)acetic acid
CID 61189678
(2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid
CID 106191180
2-phenyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763777
(2S)-2-(2-cyclopentylethylcarbamoylamino)-2-phenylacetic acid
CID 103995518
(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid
CID 103994194

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid?
The IUPAC name of (2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid (CID 113465864) is (2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid is C=CCCNC(=O)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid?
The InChIKey is OWQNIPGUHKJMKC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-3-9-14-13(18)15-11(12(16)17)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2,(H,16,17)(H2,14,15,18)/t11-/m1/s1.
What are the key properties of (2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid?
(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid has a molecular weight of 248.28 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid is sourced from PubChem (CID 113465864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).