(2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid

C15H29N3O4 — CID 70010386

IUPAC(2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid
SMILESCO[C@H](C(C)C(=O)NCCCN(C)C)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C15H29N3O4/c1-11(14(19)16-8-6-9-17(2)3)13(22-4)12-7-5-10-18(12)15(20)21/h11-13H,5-10H2,1-4H3,(H,16,19)(H,20,21)/t11?,12-,13+/m0/s1
InChIKeySXJXTXZJVNBTLD-LWNNLKQOSA-N
MW315.41 g/mol
LogP0.85
Rot. Bonds8

About (2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid (PubChem CID 70010386) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid
PubChem CID70010386
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Name(2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid
SMILESCO[C@H](C(C)C(=O)NCCCN(C)C)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C15H29N3O4/c1-11(14(19)16-8-6-9-17(2)3)13(22-4)12-7-5-10-18(12)15(20)21/h11-13H,5-10H2,1-4H3,(H,16,19)(H,20,21)/t11?,12-,13+/m0/s1
InChIKeySXJXTXZJVNBTLD-LWNNLKQOSA-N
XLogP0.85
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid (CID 70010386) is (2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid is CO[C@H](C(C)C(=O)NCCCN(C)C)[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SXJXTXZJVNBTLD-LWNNLKQOSA-N. The full InChI is InChI=1S/C15H29N3O4/c1-11(14(19)16-8-6-9-17(2)3)13(22-4)12-7-5-10-18(12)15(20)21/h11-13H,5-10H2,1-4H3,(H,16,19)(H,20,21)/t11?,12-,13+/m0/s1.
What are the key properties of (2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70010386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).