ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate

C18H33N5O6 — CID 10319675

IUPACethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C
InChIInChI=1S/C18H33N5O6/c1-6-29-13(25)8-21-17(27)14(9(2)3)23-18(28)15(10(4)5)22-16(26)11(19)7-12(20)24/h9-11,14-15H,6-8,19H2,1-5H3,(H2,20,24)(H,21,27)(H,22,26)(H,23,28)/t11-,14-,15-/m0/s1
InChIKeyUXEULURVJPKYHB-CQDKDKBSSA-N
MW415.49 g/mol
LogP-1.85
Rot. Bonds12

About ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate

ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate (PubChem CID 10319675) has the molecular formula C18H33N5O6 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate
PubChem CID10319675
Molecular FormulaC18H33N5O6
Molecular Weight415.49 g/mol
Exact Mass415.24
IUPAC Nameethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C
InChIInChI=1S/C18H33N5O6/c1-6-29-13(25)8-21-17(27)14(9(2)3)23-18(28)15(10(4)5)22-16(26)11(19)7-12(20)24/h9-11,14-15H,6-8,19H2,1-5H3,(H2,20,24)(H,21,27)(H,22,26)(H,23,28)/t11-,14-,15-/m0/s1
InChIKeyUXEULURVJPKYHB-CQDKDKBSSA-N
XLogP-1.85
TPSA182.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-amino-4-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 10051712
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18219152
3-amino-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 560349
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 22658785
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
CID 89038414
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18219356
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22653664
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18246497
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 22658838
ethyl 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]acetate
CID 106346911
4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 22653657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate (CID 10319675) is ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C.
What is the InChIKey of ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate?
The InChIKey is UXEULURVJPKYHB-CQDKDKBSSA-N. The full InChI is InChI=1S/C18H33N5O6/c1-6-29-13(25)8-21-17(27)14(9(2)3)23-18(28)15(10(4)5)22-16(26)11(19)7-12(20)24/h9-11,14-15H,6-8,19H2,1-5H3,(H2,20,24)(H,21,27)(H,22,26)(H,23,28)/t11-,14-,15-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate?
ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 415.49 g/mol, XLogP of -1.85, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 10319675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).