(2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid

C14H28N4O3 — CID 107566878

IUPAC(2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCN(CCN(C)C)CC1)C(=O)O
InChIInChI=1S/C14H28N4O3/c1-4-5-12(13(19)20)15-14(21)18-10-8-17(9-11-18)7-6-16(2)3/h12H,4-11H2,1-3H3,(H,15,21)(H,19,20)/t12-/m0/s1
InChIKeyJZZYFHDTSZQEHY-LBPRGKRZSA-N
MW300.40 g/mol
LogP0.13
Rot. Bonds7

About (2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid

(2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid (PubChem CID 107566878) has the molecular formula C14H28N4O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid
PubChem CID107566878
Molecular FormulaC14H28N4O3
Molecular Weight300.40 g/mol
Exact Mass300.22
IUPAC Name(2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCN(CCN(C)C)CC1)C(=O)O
InChIInChI=1S/C14H28N4O3/c1-4-5-12(13(19)20)15-14(21)18-10-8-17(9-11-18)7-6-16(2)3/h12H,4-11H2,1-3H3,(H,15,21)(H,19,20)/t12-/m0/s1
InChIKeyJZZYFHDTSZQEHY-LBPRGKRZSA-N
XLogP0.13
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107565857
5-amino-5-oxo-2-[(4-propylpiperazine-1-carbonyl)amino]pentanoic acid
CID 61188919
(2R)-2-[(4-propan-2-ylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107566252
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566112
(2S)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567840
(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107566997
(2R)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 107567733
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 114411673
2-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]pentanoic acid
CID 61193645
(2S)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566429
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 63162284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid (CID 107566878) is (2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid is CCC[C@H](NC(=O)N1CCN(CCN(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid?
The InChIKey is JZZYFHDTSZQEHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N4O3/c1-4-5-12(13(19)20)15-14(21)18-10-8-17(9-11-18)7-6-16(2)3/h12H,4-11H2,1-3H3,(H,15,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid?
(2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid has a molecular weight of 300.40 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 107566878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).