2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid

C17H26N2O4 — CID 107241106

IUPAC2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
SMILESCCC(NCC(NC(=O)OC(C)(C)C)c1ccccc1)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-5-13(15(20)21)18-11-14(12-9-7-6-8-10-12)19-16(22)23-17(2,3)4/h6-10,13-14,18H,5,11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyQLLORDZLLQKVPR-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.71
Rot. Bonds7

About 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid

2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid (PubChem CID 107241106) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
PubChem CID107241106
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
SMILESCCC(NCC(NC(=O)OC(C)(C)C)c1ccccc1)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-5-13(15(20)21)18-11-14(12-9-7-6-8-10-12)19-16(22)23-17(2,3)4/h6-10,13-14,18H,5,11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyQLLORDZLLQKVPR-UHFFFAOYSA-N
XLogP2.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid with MolForge

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Related Compounds

tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[2-(1-ethoxypropan-2-ylamino)-1-phenylethyl]carbamate
CID 103786410
tert-butyl N-[2-(butylamino)-1-phenylethyl]carbamate
CID 107241116
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143223924
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid (CID 107241106) is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid is CCC(NCC(NC(=O)OC(C)(C)C)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid?
The InChIKey is QLLORDZLLQKVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-13(15(20)21)18-11-14(12-9-7-6-8-10-12)19-16(22)23-17(2,3)4/h6-10,13-14,18H,5,11H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid?
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid has a molecular weight of 322.41 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 107241106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).