2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid

C8H17N3O4 — CID 81085801

IUPAC2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)NCCCN)C(=O)O
InChIInChI=1S/C8H17N3O4/c1-15-5-6(7(12)13)11-8(14)10-4-2-3-9/h6H,2-5,9H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyHRQNSFUXNFTXKS-UHFFFAOYSA-N
MW219.24 g/mol
LogP-1.27
Rot. Bonds7

About 2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid

2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid (PubChem CID 81085801) has the molecular formula C8H17N3O4 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid
PubChem CID81085801
Molecular FormulaC8H17N3O4
Molecular Weight219.24 g/mol
Exact Mass219.12
IUPAC Name2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)NCCCN)C(=O)O
InChIInChI=1S/C8H17N3O4/c1-15-5-6(7(12)13)11-8(14)10-4-2-3-9/h6H,2-5,9H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyHRQNSFUXNFTXKS-UHFFFAOYSA-N
XLogP-1.27
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(pentylcarbamoylamino)propanoic acid
CID 81086094
2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310
3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 81084969
3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 81084281
(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid
CID 62273655
3-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405687
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
(2S)-N-(5-aminopentyl)-3-methoxy-2-methylpropanamide
CID 170069625
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid?
The IUPAC name of 2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid (CID 81085801) is 2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid is COCC(NC(=O)NCCCN)C(=O)O.
What is the InChIKey of 2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid?
The InChIKey is HRQNSFUXNFTXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4/c1-15-5-6(7(12)13)11-8(14)10-4-2-3-9/h6H,2-5,9H2,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid?
2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid has a molecular weight of 219.24 g/mol, XLogP of -1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 81085801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).