2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid

C15H28N2O3 — CID 124683489

IUPAC2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)C(=O)[C@@H]1CCN(CC(C)C)C1
InChIInChI=1S/C15H28N2O3/c1-5-12(4)17(10-14(18)19)15(20)13-6-7-16(9-13)8-11(2)3/h11-13H,5-10H2,1-4H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyPHSPFDMWKRSCIQ-QWHCGFSZSA-N
MW284.40 g/mol
LogP1.68
Rot. Bonds7

About 2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid

2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid (PubChem CID 124683489) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid
PubChem CID124683489
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)C(=O)[C@@H]1CCN(CC(C)C)C1
InChIInChI=1S/C15H28N2O3/c1-5-12(4)17(10-14(18)19)15(20)13-6-7-16(9-13)8-11(2)3/h11-13H,5-10H2,1-4H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyPHSPFDMWKRSCIQ-QWHCGFSZSA-N
XLogP1.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid (CID 124683489) is 2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid is CC[C@H](C)N(CC(=O)O)C(=O)[C@@H]1CCN(CC(C)C)C1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The InChIKey is PHSPFDMWKRSCIQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-5-12(4)17(10-14(18)19)15(20)13-6-7-16(9-13)8-11(2)3/h11-13H,5-10H2,1-4H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid?
2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid has a molecular weight of 284.40 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 124683489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).