(4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid

C15H31N3O3 — CID 58502661

IUPAC(4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid
SMILESC[C@H](CCC(=O)O)NC(=O)NCCCCCNC(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-12(8-9-13(19)20)18-14(21)16-10-6-5-7-11-17-15(2,3)4/h12,17H,5-11H2,1-4H3,(H,19,20)(H2,16,18,21)/t12-/m1/s1
InChIKeyPFTNRCVGUOYCBU-GFCCVEGCSA-N
MW301.43 g/mol
LogP2.10
Rot. Bonds10

About (4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid

(4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid (PubChem CID 58502661) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is (4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid
PubChem CID58502661
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Name(4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid
SMILESC[C@H](CCC(=O)O)NC(=O)NCCCCCNC(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-12(8-9-13(19)20)18-14(21)16-10-6-5-7-11-17-15(2,3)4/h12,17H,5-11H2,1-4H3,(H,19,20)(H2,16,18,21)/t12-/m1/s1
InChIKeyPFTNRCVGUOYCBU-GFCCVEGCSA-N
XLogP2.10
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Cyclohexylcarbamoyl)amino]butanoic acid
CID 6420119
(2S)-2-(tert-butylcarbamoylamino)pentanedioic acid
CID 10800434
4-(Hexylcarbamoylamino)butanoic acid
CID 2824980
4-(3-Cyclohexylureido)-hexanoic acid
CID 67362603
4-Methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 62049086
4-Methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
CID 63227816
4-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 64095155
4-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 64095562
4-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 64095563
4-(2,2,2-Trifluoroethylcarbamoylamino)pentanoic acid
CID 64095731
4-(3,3,3-Trifluoropropylcarbamoylamino)pentanoic acid
CID 64096399
4-[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]pentanoic acid
CID 65537942

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid?
The IUPAC name of (4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid (CID 58502661) is (4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid?
The canonical SMILES for (4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid is C[C@H](CCC(=O)O)NC(=O)NCCCCCNC(C)(C)C.
What is the InChIKey of (4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid?
The InChIKey is PFTNRCVGUOYCBU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-12(8-9-13(19)20)18-14(21)16-10-6-5-7-11-17-15(2,3)4/h12,17H,5-11H2,1-4H3,(H,19,20)(H2,16,18,21)/t12-/m1/s1.
What are the key properties of (4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid?
(4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid has a molecular weight of 301.43 g/mol, XLogP of 2.10, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-(tert-butylamino)pentylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 58502661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).