2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid

C15H28N2O3 — CID 99850362

IUPAC2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid
SMILESCC[C@@H](C)N(CC(=O)O)C(=O)[C@@H](C)N1CCCCCC1
InChIInChI=1S/C15H28N2O3/c1-4-12(2)17(11-14(18)19)15(20)13(3)16-9-7-5-6-8-10-16/h12-13H,4-11H2,1-3H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyPGIKXZBNYDDJFE-CHWSQXEVSA-N
MW284.40 g/mol
LogP1.96
Rot. Bonds6

About 2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid

2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid (PubChem CID 99850362) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid
PubChem CID99850362
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid
SMILESCC[C@@H](C)N(CC(=O)O)C(=O)[C@@H](C)N1CCCCCC1
InChIInChI=1S/C15H28N2O3/c1-4-12(2)17(11-14(18)19)15(20)13(3)16-9-7-5-6-8-10-16/h12-13H,4-11H2,1-3H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyPGIKXZBNYDDJFE-CHWSQXEVSA-N
XLogP1.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl(2-methoxypropanoyl)amino]acetic acid
CID 115749928
2-[(2-amino-3-methylbutanoyl)-butan-2-ylamino]acetic acid
CID 61161299
2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid
CID 129365613
2-[butan-2-yl-[2-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 61407553
2-[[2-(azocan-1-yl)-2-oxoethyl]-butan-2-ylamino]acetic acid
CID 60832959
2-[butan-2-yl(cyclohexylmethylcarbamoyl)amino]acetic acid
CID 61198780
2-[butan-2-yl-(2-cyclohexylacetyl)amino]acetic acid
CID 60828230
2-[butan-2-yl-[4-(2-methylpropyl)piperazine-1-carbonyl]amino]acetic acid
CID 62776812
2-[butan-2-yl(cyclohexylcarbamoyl)amino]acetic acid
CID 60828429
2-[butan-2-yl-[3-(ethylamino)-2-methylpropanoyl]amino]acetic acid
CID 62838561
2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid
CID 128996384
2-[butan-2-yl-(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]acetic acid
CID 102961951

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid (CID 99850362) is 2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid is CC[C@@H](C)N(CC(=O)O)C(=O)[C@@H](C)N1CCCCCC1.
What is the InChIKey of 2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid?
The InChIKey is PGIKXZBNYDDJFE-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-12(2)17(11-14(18)19)15(20)13(3)16-9-7-5-6-8-10-16/h12-13H,4-11H2,1-3H3,(H,18,19)/t12-,13-/m1/s1.
What are the key properties of 2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid?
2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid has a molecular weight of 284.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(azepan-1-yl)propanoyl]-[(2R)-butan-2-yl]amino]acetic acid is sourced from PubChem (CID 99850362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).