tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate

C21H27N3O3 — CID 68875721

IUPACtert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)CNCc1ccccn1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)27-20(26)18(13-16-9-5-4-6-10-16)24-19(25)15-22-14-17-11-7-8-12-23-17/h4-12,18,22H,13-15H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyNARQNUCBCGTDCX-SFHVURJKSA-N
MW369.47 g/mol
LogP2.24
Rot. Bonds8

About tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate

tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate (PubChem CID 68875721) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate
PubChem CID68875721
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)CNCc1ccccn1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)27-20(26)18(13-16-9-5-4-6-10-16)24-19(25)15-22-14-17-11-7-8-12-23-17/h4-12,18,22H,13-15H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyNARQNUCBCGTDCX-SFHVURJKSA-N
XLogP2.24
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid
CID 68875961
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid
CID 70445877
tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 118389623
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate
CID 146503537
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
CID 129315466
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate (CID 68875721) is tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)CNCc1ccccn1.
What is the InChIKey of tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate?
The InChIKey is NARQNUCBCGTDCX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(2,3)27-20(26)18(13-16-9-5-4-6-10-16)24-19(25)15-22-14-17-11-7-8-12-23-17/h4-12,18,22H,13-15H2,1-3H3,(H,24,25)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate?
tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate has a molecular weight of 369.47 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate is sourced from PubChem (CID 68875721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).