4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid

C19H28N2O4 — CID 175285026

IUPAC4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid
SMILESC[C@H](CN(CC=CC(=O)O)Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-15(20-18(24)25-19(2,3)4)13-21(12-8-11-17(22)23)14-16-9-6-5-7-10-16/h5-11,15H,12-14H2,1-4H3,(H,20,24)(H,22,23)/t15-/m1/s1
InChIKeyFAUDELCUSWOIPV-OAHLLOKOSA-N
MW348.44 g/mol
LogP3.04
Rot. Bonds8

About 4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid

4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid (PubChem CID 175285026) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid
PubChem CID175285026
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid
SMILESC[C@H](CN(CC=CC(=O)O)Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-15(20-18(24)25-19(2,3)4)13-21(12-8-11-17(22)23)14-16-9-6-5-7-10-16/h5-11,15H,12-14H2,1-4H3,(H,20,24)(H,22,23)/t15-/m1/s1
InChIKeyFAUDELCUSWOIPV-OAHLLOKOSA-N
XLogP3.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate
CID 175047776
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
2-[benzyl-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexyl]amino]acetic acid
CID 163245957
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
CID 175456215
tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate
CID 130869227
tert-butyl N-[(2S)-1-[benzenesulfonyl(methyl)amino]propan-2-yl]carbamate
CID 110315307
tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate
CID 163246300
tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-hydroxybutan-2-yl]carbamate
CID 130848205
tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride
CID 53439137

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid?
The IUPAC name of 4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid (CID 175285026) is 4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid.
What is the SMILES notation for 4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid?
The canonical SMILES for 4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid is C[C@H](CN(CC=CC(=O)O)Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid?
The InChIKey is FAUDELCUSWOIPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-15(20-18(24)25-19(2,3)4)13-21(12-8-11-17(22)23)14-16-9-6-5-7-10-16/h5-11,15H,12-14H2,1-4H3,(H,20,24)(H,22,23)/t15-/m1/s1.
What are the key properties of 4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid?
4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]but-2-enoic acid is sourced from PubChem (CID 175285026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).