(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid

C14H27N3O3 — CID 107146051

IUPAC(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCCN1CCCC1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-2-3-7-12(13(18)19)16-14(20)15-8-6-11-17-9-4-5-10-17/h12H,2-11H2,1H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1
InChIKeyGARIGQHTGODEEU-LBPRGKRZSA-N
MW285.39 g/mol
LogP1.41
Rot. Bonds9

About (2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid

(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid (PubChem CID 107146051) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid
PubChem CID107146051
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCCN1CCCC1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-2-3-7-12(13(18)19)16-14(20)15-8-6-11-17-9-4-5-10-17/h12H,2-11H2,1H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1
InChIKeyGARIGQHTGODEEU-LBPRGKRZSA-N
XLogP1.41
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid
CID 114005613
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2R)-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
CID 107566142
2-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 54967478
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2R)-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]pentanoic acid
CID 107565964
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296
2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid
CID 104686613
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
CID 106239123
4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
CID 62480603
2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid
CID 61404756
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid (CID 107146051) is (2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid is CCCC[C@H](NC(=O)NCCCN1CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid?
The InChIKey is GARIGQHTGODEEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-2-3-7-12(13(18)19)16-14(20)15-8-6-11-17-9-4-5-10-17/h12H,2-11H2,1H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid?
(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 107146051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).