tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate

C18H26N2O4 — CID 101227384

IUPACtert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-12(19-13(2)21)16(22)20-15(17(23)24-18(3,4)5)11-14-9-7-6-8-10-14/h6-10,12,15H,11H2,1-5H3,(H,19,21)(H,20,22)/t12-,15-/m0/s1
InChIKeyLQIHSKAFSFXMOO-WFASDCNBSA-N
MW334.42 g/mol
LogP1.58
Rot. Bonds6

About tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate (PubChem CID 101227384) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
PubChem CID101227384
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-12(19-13(2)21)16(22)20-15(17(23)24-18(3,4)5)11-14-9-7-6-8-10-14/h6-10,12,15H,11H2,1-5H3,(H,19,21)(H,20,22)/t12-,15-/m0/s1
InChIKeyLQIHSKAFSFXMOO-WFASDCNBSA-N
XLogP1.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 101231885
ethyl 2-[[1-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 117069150
ethyl (2S)-2-[[(2R)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 124527339
tert-butyl (2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoate
CID 175800773
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 54198751
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate (CID 101227384) is tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate is CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate?
The InChIKey is LQIHSKAFSFXMOO-WFASDCNBSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(19-13(2)21)16(22)20-15(17(23)24-18(3,4)5)11-14-9-7-6-8-10-14/h6-10,12,15H,11H2,1-5H3,(H,19,21)(H,20,22)/t12-,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate has a molecular weight of 334.42 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 101227384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).