(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid

C14H20N2O4 — CID 103994194

IUPAC(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid
SMILESCCOCCCNC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O4/c1-2-20-10-6-9-15-14(19)16-12(13(17)18)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyLFQROGJLJWNNHY-LBPRGKRZSA-N
MW280.32 g/mol
LogP1.54
Rot. Bonds8

About (2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid

(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid (PubChem CID 103994194) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid
PubChem CID103994194
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid
SMILESCCOCCCNC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O4/c1-2-20-10-6-9-15-14(19)16-12(13(17)18)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyLFQROGJLJWNNHY-LBPRGKRZSA-N
XLogP1.54
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid
CID 113364436
(2R)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-2-phenylacetic acid
CID 103996411
2-phenyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763777
(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
CID 103995825
(2S)-2-(1-ethoxypropan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 103998243
methyl 2-(3-ethoxypropylamino)-2-phenylacetate
CID 60647695
(2S)-2-[2-(dimethylamino)ethylcarbamoylamino]-2-phenylacetic acid
CID 104898882
(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid
CID 103999864
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-phenylacetic acid
CID 104898888
(2S)-2-(2-methylbutylcarbamoylamino)-2-phenylacetic acid
CID 104899033
(2R)-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-2-phenylacetic acid
CID 61203429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid (CID 103994194) is (2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid is CCOCCCNC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid?
The InChIKey is LFQROGJLJWNNHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-20-10-6-9-15-14(19)16-12(13(17)18)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid?
(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid has a molecular weight of 280.32 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid is sourced from PubChem (CID 103994194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).