(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C17H25N3O5 — CID 175691602

IUPAC(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1cccnc1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(24)13(6-7-14(21)22)20-15(23)12(18)9-11-5-4-8-19-10-11/h4-5,8,10,12-13H,6-7,9,18H2,1-3H3,(H,20,23)(H,21,22)/t12-,13-/m0/s1
InChIKeyAQRWGBKIKJBMFK-STQMWFEESA-N
MW351.40 g/mol
LogP0.64
Rot. Bonds8

About (4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 175691602) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID175691602
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1cccnc1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(24)13(6-7-14(21)22)20-15(23)12(18)9-11-5-4-8-19-10-11/h4-5,8,10,12-13H,6-7,9,18H2,1-3H3,(H,20,23)(H,21,22)/t12-,13-/m0/s1
InChIKeyAQRWGBKIKJBMFK-STQMWFEESA-N
XLogP0.64
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 175735696
tert-butyl N-[[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]carbamate
CID 155247579
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
CID 59709769
tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 155247565
2-amino-N-(1,7-diphenylheptan-4-yl)-3-pyridin-3-ylpropanamide
CID 18727468
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
2-amino-N-ethyl-3-pyridin-3-ylpropanamide
CID 129276971
tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate
CID 175707913
tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate
CID 174352891
2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 155235911
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
CID 18223065

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 175691602) is (4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1cccnc1.
What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is AQRWGBKIKJBMFK-STQMWFEESA-N. The full InChI is InChI=1S/C17H25N3O5/c1-17(2,3)25-16(24)13(6-7-14(21)22)20-15(23)12(18)9-11-5-4-8-19-10-11/h4-5,8,10,12-13H,6-7,9,18H2,1-3H3,(H,20,23)(H,21,22)/t12-,13-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 351.40 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 175691602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).