(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid

C11H21N3O3 — CID 107565857

IUPAC(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C11H21N3O3/c1-3-4-9(10(15)16)12-11(17)14-7-5-13(2)6-8-14/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)/t9-/m0/s1
InChIKeyVGPBHZAMDNRKIY-VIFPVBQESA-N
MW243.31 g/mol
LogP0.20
Rot. Bonds4

About (2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid

(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid (PubChem CID 107565857) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is (2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
PubChem CID107565857
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C11H21N3O3/c1-3-4-9(10(15)16)12-11(17)14-7-5-13(2)6-8-14/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)/t9-/m0/s1
InChIKeyVGPBHZAMDNRKIY-VIFPVBQESA-N
XLogP0.20
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-propan-2-ylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107566252
(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825523
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
CID 61193503
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61193295
(2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid
CID 107566878
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566112
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 63162284
(2S)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567840
(2R)-2-[(4-methylpiperazin-1-yl)carbamoylamino]pentanoic acid
CID 107567456
2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62968340

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid (CID 107565857) is (2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid is CCC[C@H](NC(=O)N1CCN(C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid?
The InChIKey is VGPBHZAMDNRKIY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21N3O3/c1-3-4-9(10(15)16)12-11(17)14-7-5-13(2)6-8-14/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid?
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid has a molecular weight of 243.31 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 107565857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).