ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate

C13H25N3O4 — CID 60637444

IUPACethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(CC(C)C)NC(N)=O
InChIInChI=1S/C13H25N3O4/c1-4-20-11(17)6-5-7-15-12(18)10(8-9(2)3)16-13(14)19/h9-10H,4-8H2,1-3H3,(H,15,18)(H3,14,16,19)
InChIKeySZMLMNGJVKSCAR-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.53
Rot. Bonds9

About ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate

ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate (PubChem CID 60637444) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate
PubChem CID60637444
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nameethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(CC(C)C)NC(N)=O
InChIInChI=1S/C13H25N3O4/c1-4-20-11(17)6-5-7-15-12(18)10(8-9(2)3)16-13(14)19/h9-10H,4-8H2,1-3H3,(H,15,18)(H3,14,16,19)
InChIKeySZMLMNGJVKSCAR-UHFFFAOYSA-N
XLogP0.53
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(carbamoylamino)-N-ethyl-4-methylpentanamide
CID 60636503
ethyl 4-(2-chloropropanoylamino)butanoate
CID 64576746
ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671920
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate
CID 11168170
N-(3-amino-2-hydroxy-3-oxopropyl)-2-(carbamoylamino)-4-methylpentanamide
CID 114152761
ethyl 4-[2-(aminomethyl)butanoylamino]butanoate
CID 65228483
ethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 14236920
ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 10041457
ethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]butanoate
CID 64580670
ethyl 4-(2-aminopentanoylamino)butanoate;hydrochloride
CID 119290933
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate (CID 60637444) is ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate is CCOC(=O)CCCNC(=O)C(CC(C)C)NC(N)=O.
What is the InChIKey of ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate?
The InChIKey is SZMLMNGJVKSCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-4-20-11(17)6-5-7-15-12(18)10(8-9(2)3)16-13(14)19/h9-10H,4-8H2,1-3H3,(H,15,18)(H3,14,16,19).
What are the key properties of ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate?
ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate has a molecular weight of 287.36 g/mol, XLogP of 0.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate is sourced from PubChem (CID 60637444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).