ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea

C16H31N3O6 — CID 144870682

IUPACethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea
SMILESCC.CCCNC(N)=O.CCOC(=O)C1(C(=O)NCC(=O)O)CCC1
InChIInChI=1S/C10H15NO5.C4H10N2O.C2H6/c1-2-16-9(15)10(4-3-5-10)8(14)11-6-7(12)13;1-2-3-6-4(5)7;1-2/h2-6H2,1H3,(H,11,14)(H,12,13);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyCFZDNSVLFDDPIP-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.01
Rot. Bonds7

About ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea

ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea (PubChem CID 144870682) has the molecular formula C16H31N3O6 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea.

Molecular Properties

Compound Nameethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea
PubChem CID144870682
Molecular FormulaC16H31N3O6
Molecular Weight361.44 g/mol
Exact Mass361.22
IUPAC Nameethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea
SMILESCC.CCCNC(N)=O.CCOC(=O)C1(C(=O)NCC(=O)O)CCC1
InChIInChI=1S/C10H15NO5.C4H10N2O.C2H6/c1-2-16-9(15)10(4-3-5-10)8(14)11-6-7(12)13;1-2-3-6-4(5)7;1-2/h2-6H2,1H3,(H,11,14)(H,12,13);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyCFZDNSVLFDDPIP-UHFFFAOYSA-N
XLogP1.01
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Methoxycarbonyl-acetylamino)-methyl]-cyclobutanecarboxylic acid ethyl ester
CID 57654660
Et-cBu-Cit-OH
CID 118184336
5-(Carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid
CID 123965226
(2S)-5-acetamido-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid
CID 124184798
2-[(1-Ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid
CID 144870683
2-[(1-Ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea
CID 144870742
Ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclobutane-1-carboxylate
CID 150773483
ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
CID 157293803
(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoic acid
CID 175909300
1-[[2-(2-Methoxyethylamino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 55034844
1-(2-Methoxyethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62094846
1-(3-Methoxypropylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62094874

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea?
The IUPAC name of ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea (CID 144870682) is ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea.
What is the SMILES notation for ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea?
The canonical SMILES for ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea is CC.CCCNC(N)=O.CCOC(=O)C1(C(=O)NCC(=O)O)CCC1.
What is the InChIKey of ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea?
The InChIKey is CFZDNSVLFDDPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5.C4H10N2O.C2H6/c1-2-16-9(15)10(4-3-5-10)8(14)11-6-7(12)13;1-2-3-6-4(5)7;1-2/h2-6H2,1H3,(H,11,14)(H,12,13);2-3H2,1H3,(H3,5,6,7);1-2H3.
What are the key properties of ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea?
ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea has a molecular weight of 361.44 g/mol, XLogP of 1.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]acetic acid;propylurea is sourced from PubChem (CID 144870682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).