(2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid

C15H27N3O3 — CID 107145663

IUPAC(2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N1CCN(CC2CC2)CC1)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-2-3-4-13(14(19)20)16-15(21)18-9-7-17(8-10-18)11-12-5-6-12/h12-13H,2-11H2,1H3,(H,16,21)(H,19,20)/t13-/m0/s1
InChIKeyDSOZLNKLZGYZPU-ZDUSSCGKSA-N
MW297.40 g/mol
LogP1.37
Rot. Bonds7

About (2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid

(2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid (PubChem CID 107145663) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid
PubChem CID107145663
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N1CCN(CC2CC2)CC1)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-2-3-4-13(14(19)20)16-15(21)18-9-7-17(8-10-18)11-12-5-6-12/h12-13H,2-11H2,1H3,(H,16,21)(H,19,20)/t13-/m0/s1
InChIKeyDSOZLNKLZGYZPU-ZDUSSCGKSA-N
XLogP1.37
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]hexanoic acid
CID 107145596
(2R)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-4-methylpentanoic acid
CID 78976051
(2S)-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 107146710
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]hexanoic acid
CID 103082201
(2S)-2-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]hexanoic acid
CID 107145229
2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid
CID 65282412
2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]hexanoic acid
CID 64598838
2-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 106587981
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566112
2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
CID 62967980
(2S)-2-[(3-methoxypiperidine-1-carbonyl)amino]hexanoic acid
CID 107146678
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid (CID 107145663) is (2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N1CCN(CC2CC2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid?
The InChIKey is DSOZLNKLZGYZPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-2-3-4-13(14(19)20)16-15(21)18-9-7-17(8-10-18)11-12-5-6-12/h12-13H,2-11H2,1H3,(H,16,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid?
(2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid has a molecular weight of 297.40 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 107145663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).