(2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid

C14H18N2O3 — CID 106191180

IUPAC(2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid
SMILESCC(C)=CCNC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O3/c1-10(2)8-9-15-14(19)16-12(13(17)18)11-6-4-3-5-7-11/h3-8,12H,9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyFRCQDIZEKLWIAJ-LBPRGKRZSA-N
MW262.31 g/mol
LogP2.08
Rot. Bonds5

About (2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid

(2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid (PubChem CID 106191180) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid
PubChem CID106191180
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid
SMILESCC(C)=CCNC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O3/c1-10(2)8-9-15-14(19)16-12(13(17)18)11-6-4-3-5-7-11/h3-8,12H,9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyFRCQDIZEKLWIAJ-LBPRGKRZSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
CID 103995825
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-phenylacetic acid
CID 104898888
(2R)-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-2-phenylacetic acid
CID 61203429
(2S)-2-[2-(dimethylamino)ethylcarbamoylamino]-2-phenylacetic acid
CID 104898882
(2S)-2-(2-methylbutylcarbamoylamino)-2-phenylacetic acid
CID 104899033
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-2-phenylacetic acid
CID 61198379
(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid
CID 103999864
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid
CID 113465864
(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid
CID 113364436
2-phenyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763777
2-(2-methylbutan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61187307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid (CID 106191180) is (2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid is CC(C)=CCNC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid?
The InChIKey is FRCQDIZEKLWIAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(2)8-9-15-14(19)16-12(13(17)18)11-6-4-3-5-7-11/h3-8,12H,9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid?
(2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid has a molecular weight of 262.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylbut-2-enylcarbamoylamino)-2-phenylacetic acid is sourced from PubChem (CID 106191180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).