2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C16H29N3O4 — CID 129323939

IUPAC2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESC[C@@H](C(=O)N1C[C@@H](O)[C@H](N(C)CC(=O)O)C1)N1CCCCCC1
InChIInChI=1S/C16H29N3O4/c1-12(18-7-5-3-4-6-8-18)16(23)19-9-13(14(20)10-19)17(2)11-15(21)22/h12-14,20H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14+/m0/s1
InChIKeyGXAKAYRCFBLEJU-BFHYXJOUSA-N
MW327.43 g/mol
LogP-0.16
Rot. Bonds5

About 2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129323939) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129323939
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESC[C@@H](C(=O)N1C[C@@H](O)[C@H](N(C)CC(=O)O)C1)N1CCCCCC1
InChIInChI=1S/C16H29N3O4/c1-12(18-7-5-3-4-6-8-18)16(23)19-9-13(14(20)10-19)17(2)11-15(21)22/h12-14,20H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14+/m0/s1
InChIKeyGXAKAYRCFBLEJU-BFHYXJOUSA-N
XLogP-0.16
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid
CID 129324124
2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129346985
2-[[(3S,4R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323975
2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323974
1-(azepan-1-yl)-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 60677400
2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324962
2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323967
1-(azepan-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 60676901
2-[(2-hydroxycyclopentyl)-methylamino]acetic acid
CID 60885872
2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid
CID 99850362
N,N-dimethyl-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidine-4-carboxamide
CID 78788245
2-[(3R)-3-aminopiperidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 102977209

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 129323939) is 2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is C[C@@H](C(=O)N1C[C@@H](O)[C@H](N(C)CC(=O)O)C1)N1CCCCCC1.
What is the InChIKey of 2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is GXAKAYRCFBLEJU-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-12(18-7-5-3-4-6-8-18)16(23)19-9-13(14(20)10-19)17(2)11-15(21)22/h12-14,20H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14+/m0/s1.
What are the key properties of 2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 327.43 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-1-[(2S)-2-(azepan-1-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129323939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).