(2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C15H28N2O7 — CID 160617096

IUPAC(2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(=O)C(=O)O.CN[C@@H](CC(C)C)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C7H15NO2.C5H9NO2.C3H4O3/c1-5(2)4-6(8-3)7(9)10;7-5(8)4-2-1-3-6-4;1-2(4)3(5)6/h5-6,8H,4H2,1-3H3,(H,9,10);4,6H,1-3H2,(H,7,8);1H3,(H,5,6)/t6-;4-;/m00./s1
InChIKeyRGFUHHBKVZJUHI-JQFBFHSRSA-N
MW348.40 g/mol
LogP0.19
Rot. Bonds6

About (2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 160617096) has the molecular formula C15H28N2O7 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID160617096
Molecular FormulaC15H28N2O7
Molecular Weight348.40 g/mol
Exact Mass348.19
IUPAC Name(2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(=O)C(=O)O.CN[C@@H](CC(C)C)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C7H15NO2.C5H9NO2.C3H4O3/c1-5(2)4-6(8-3)7(9)10;7-5(8)4-2-1-3-6-4;1-2(4)3(5)6/h5-6,8H,4H2,1-3H3,(H,9,10);4,6H,1-3H2,(H,7,8);1H3,(H,5,6)/t6-;4-;/m00./s1
InChIKeyRGFUHHBKVZJUHI-JQFBFHSRSA-N
XLogP0.19
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)propanoic acid;pyrrolidine-2-carboxylic acid
CID 19842151
(2S)-2-amino-4-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 66790467
(2S)-4-methyl-2-(piperidine-2-carbonylamino)pentanoic acid
CID 61160577
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 70209240
(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 22825802
(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid
CID 69350419
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145457574
(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 145457511
pyrrolidine-2-carboxylic acid
CID 614
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
(213C)azolidine-2-carboxylic acid
CID 10290769
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 160617096) is (2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is CC(=O)C(=O)O.CN[C@@H](CC(C)C)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is RGFUHHBKVZJUHI-JQFBFHSRSA-N. The full InChI is InChI=1S/C7H15NO2.C5H9NO2.C3H4O3/c1-5(2)4-6(8-3)7(9)10;7-5(8)4-2-1-3-6-4;1-2(4)3(5)6/h5-6,8H,4H2,1-3H3,(H,9,10);4,6H,1-3H2,(H,7,8);1H3,(H,5,6)/t6-;4-;/m00./s1.
What are the key properties of (2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
(2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 0.19, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160617096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).