ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate

C13H25N3O4 — CID 82962195

IUPACethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H25N3O4/c1-4-20-11(18)6-5-7-15-10(17)8-16-13(19)12(14)9(2)3/h9,12H,4-8,14H2,1-3H3,(H,15,17)(H,16,19)/t12-/m0/s1
InChIKeyHCEBGVRRNYRXJZ-LBPRGKRZSA-N
MW287.36 g/mol
LogP-0.45
Rot. Bonds9

About ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate

ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate (PubChem CID 82962195) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate
PubChem CID82962195
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nameethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H25N3O4/c1-4-20-11(18)6-5-7-15-10(17)8-16-13(19)12(14)9(2)3/h9,12H,4-8,14H2,1-3H3,(H,15,17)(H,16,19)/t12-/m0/s1
InChIKeyHCEBGVRRNYRXJZ-LBPRGKRZSA-N
XLogP-0.45
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate with MolForge

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Related Compounds

(2S)-2-amino-N-[2-(butylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962524
ethyl 4-(2-chloropropanoylamino)butanoate
CID 64576746
(2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide
CID 82961460
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate
CID 60648237
(2S)-2-amino-N-butyl-3-methylbutan(15N)amide
CID 158456312
(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 101248769
ethyl 4-(2-aminopentanoylamino)butanoate;hydrochloride
CID 119290933
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
(2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide
CID 139696005
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate (CID 82962195) is ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate?
The InChIKey is HCEBGVRRNYRXJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-4-20-11(18)6-5-7-15-10(17)8-16-13(19)12(14)9(2)3/h9,12H,4-8,14H2,1-3H3,(H,15,17)(H,16,19)/t12-/m0/s1.
What are the key properties of ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate?
ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate has a molecular weight of 287.36 g/mol, XLogP of -0.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 82962195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).