(2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

C16H17F3N2O5 — CID 22854233

IUPAC(2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC=CCN(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O5/c1-2-8-21(14(24)16(17,18)19)9-12(13(22)23)20-15(25)26-10-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,20,25)(H,22,23)/t12-/m0/s1
InChIKeyLONQSQOEGXVMAJ-LBPRGKRZSA-N
MW374.32 g/mol
LogP1.94
Rot. Bonds8

About (2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

(2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 22854233) has the molecular formula C16H17F3N2O5 and a molecular weight of 374.32 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID22854233
Molecular FormulaC16H17F3N2O5
Molecular Weight374.32 g/mol
Exact Mass374.11
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC=CCN(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O5/c1-2-8-21(14(24)16(17,18)19)9-12(13(22)23)20-15(25)26-10-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,20,25)(H,22,23)/t12-/m0/s1
InChIKeyLONQSQOEGXVMAJ-LBPRGKRZSA-N
XLogP1.94
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 10643364
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155695528
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 68999448
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 22854233) is (2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is C=CCN(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is LONQSQOEGXVMAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17F3N2O5/c1-2-8-21(14(24)16(17,18)19)9-12(13(22)23)20-15(25)26-10-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,20,25)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
(2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 374.32 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 22854233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).