(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid

C9H18N4O4 — CID 62273655

IUPAC(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid
SMILESNCCCNC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H18N4O4/c10-4-1-5-12-9(17)13-6(8(15)16)2-3-7(11)14/h6H,1-5,10H2,(H2,11,14)(H,15,16)(H2,12,13,17)/t6-/m0/s1
InChIKeyGEZWIIBQLFRGSB-LURJTMIESA-N
MW246.27 g/mol
LogP-1.65
Rot. Bonds8

About (2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid (PubChem CID 62273655) has the molecular formula C9H18N4O4 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid
PubChem CID62273655
Molecular FormulaC9H18N4O4
Molecular Weight246.27 g/mol
Exact Mass246.13
IUPAC Name(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid
SMILESNCCCNC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H18N4O4/c10-4-1-5-12-9(17)13-6(8(15)16)2-3-7(11)14/h6H,1-5,10H2,(H2,11,14)(H,15,16)(H2,12,13,17)/t6-/m0/s1
InChIKeyGEZWIIBQLFRGSB-LURJTMIESA-N
XLogP-1.65
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034
(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid
CID 107830921
(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
CID 115521247
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288
5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid
CID 114248323
5-amino-5-oxo-2-(3-propoxypropylcarbamoylamino)pentanoic acid
CID 82943639
(2R)-5-amino-2-(3-ethoxypropylcarbamoylamino)-5-oxopentanoic acid
CID 114006057
(2R)-5-amino-2-[3-(diethylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107830495
(2R)-5-amino-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]-5-oxopentanoic acid
CID 106039241
5-amino-2-(3,3-dimethylbutylcarbamoylamino)-5-oxopentanoic acid
CID 103995818
(2R)-5-amino-2-(3,3-dimethylbutylcarbamoylamino)-5-oxopentanoic acid
CID 114006135

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid (CID 62273655) is (2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid is NCCCNC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid?
The InChIKey is GEZWIIBQLFRGSB-LURJTMIESA-N. The full InChI is InChI=1S/C9H18N4O4/c10-4-1-5-12-9(17)13-6(8(15)16)2-3-7(11)14/h6H,1-5,10H2,(H2,11,14)(H,15,16)(H2,12,13,17)/t6-/m0/s1.
What are the key properties of (2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid has a molecular weight of 246.27 g/mol, XLogP of -1.65, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 62273655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).