ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate

C23H29N3O5 — CID 70464987

IUPACethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)CC)c1cccnc1
InChIInChI=1S/C23H29N3O5/c1-4-17(3)21(25-23(29)31-16-18-10-7-6-8-11-18)22(28)26(15-20(27)30-5-2)19-12-9-13-24-14-19/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,25,29)/t17?,21-/m0/s1
InChIKeyRAZOCUCKPCZJLZ-LFABVHOISA-N
MW427.50 g/mol
LogP3.32
Rot. Bonds10

About ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate

ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate (PubChem CID 70464987) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate
PubChem CID70464987
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nameethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)CC)c1cccnc1
InChIInChI=1S/C23H29N3O5/c1-4-17(3)21(25-23(29)31-16-18-10-7-6-8-11-18)22(28)26(15-20(27)30-5-2)19-12-9-13-24-14-19/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,25,29)/t17?,21-/m0/s1
InChIKeyRAZOCUCKPCZJLZ-LFABVHOISA-N
XLogP3.32
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-(1-oxo-1-pyridin-3-ylpropan-2-yl)carbamate
CID 156757915
benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 50993974
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate
CID 69351608
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
ethyl 2-[methyl-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 141172480
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259
benzyl N-[(2S)-3-methyl-1-oxo-1-[2-(pyridine-3-carbonyl)hydrazinyl]butan-2-yl]carbamate
CID 35149040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate (CID 70464987) is ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate is CCOC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)CC)c1cccnc1.
What is the InChIKey of ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate?
The InChIKey is RAZOCUCKPCZJLZ-LFABVHOISA-N. The full InChI is InChI=1S/C23H29N3O5/c1-4-17(3)21(25-23(29)31-16-18-10-7-6-8-11-18)22(28)26(15-20(27)30-5-2)19-12-9-13-24-14-19/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,25,29)/t17?,21-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate?
ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate has a molecular weight of 427.50 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate is sourced from PubChem (CID 70464987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).