(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid

C11H18N2O5 — CID 118245943

IUPAC(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)C1
InChIInChI=1S/C11H18N2O5/c1-6-4-8(11(17)18)13(5-6)9(14)3-2-7(12)10(15)16/h6-8H,2-5,12H2,1H3,(H,15,16)(H,17,18)/t6-,7+,8+/m1/s1
InChIKeyKHABDQAYAHSJHS-CSMHCCOUSA-N
MW258.27 g/mol
LogP-0.50
Rot. Bonds5

About (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 118245943) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid
PubChem CID118245943
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)C1
InChIInChI=1S/C11H18N2O5/c1-6-4-8(11(17)18)13(5-6)9(14)3-2-7(12)10(15)16/h6-8H,2-5,12H2,1H3,(H,15,16)(H,17,18)/t6-,7+,8+/m1/s1
InChIKeyKHABDQAYAHSJHS-CSMHCCOUSA-N
XLogP-0.50
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 118243652
(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoic acid
CID 139553940
(2S)-2-amino-5-(4-methylpiperidin-1-yl)-5-oxopentanoic acid
CID 101056620
1-(3-aminopropanoyl)-4-methylpiperidine-2-carboxylic acid
CID 115867436
1-[(4R)-4-amino-5-carboxypentanoyl]pyrrolidine-2,4-dicarboxylic acid
CID 69489250
(2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714779
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
(2S,4R)-1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64890910
1-[(2S)-2-aminobutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 103871148
(2R,4R)-1-(3-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000057
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 11595335
(2S,4R)-1-(2-amino-3-methoxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81088680

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid (CID 118245943) is (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid is C[C@@H]1C[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)C1.
What is the InChIKey of (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is KHABDQAYAHSJHS-CSMHCCOUSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-6-4-8(11(17)18)13(5-6)9(14)3-2-7(12)10(15)16/h6-8H,2-5,12H2,1H3,(H,15,16)(H,17,18)/t6-,7+,8+/m1/s1.
What are the key properties of (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118245943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).