(2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid

C15H27N3O4 — CID 125119938

IUPAC(2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(CCN(C)C)C1)C(=O)O
InChIInChI=1S/C15H27N3O4/c1-10(2)7-12(15(21)22)16-14(20)11-8-13(19)18(9-11)6-5-17(3)4/h10-12H,5-9H2,1-4H3,(H,16,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyPYZALAYMMMWHQP-NEPJUHHUSA-N
MW313.40 g/mol
LogP0.01
Rot. Bonds8

About (2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 125119938) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID125119938
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name(2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(CCN(C)C)C1)C(=O)O
InChIInChI=1S/C15H27N3O4/c1-10(2)7-12(15(21)22)16-14(20)11-8-13(19)18(9-11)6-5-17(3)4/h10-12H,5-9H2,1-4H3,(H,16,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyPYZALAYMMMWHQP-NEPJUHHUSA-N
XLogP0.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 61155168
(2S)-4-methyl-2-[[1-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119361761
2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 108800194
2-[[1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 43353286
N-(3-aminobutyl)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119497303
4-hydroxy-2-[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 61244580
(2R)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363378
(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119361052
(2R)-4-methyl-2-[[1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119364518
2-[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 43469719
(2S)-3-hydroxy-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 61153649
(2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 108800383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid (CID 125119938) is (2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(CCN(C)C)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is PYZALAYMMMWHQP-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-10(2)7-12(15(21)22)16-14(20)11-8-13(19)18(9-11)6-5-17(3)4/h10-12H,5-9H2,1-4H3,(H,16,20)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 313.40 g/mol, XLogP of 0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 125119938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).