4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C14H25N5O6 — CID 18488822

IUPAC4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C14H25N5O6/c1-7(2)3-8(18-11(21)5-15)13(23)17-6-12(22)19-9(14(24)25)4-10(16)20/h7-9H,3-6,15H2,1-2H3,(H2,16,20)(H,17,23)(H,18,21)(H,19,22)(H,24,25)
InChIKeyCWUKFRDRZWCHOJ-UHFFFAOYSA-N
MW359.38 g/mol
LogP-2.96
Rot. Bonds11

About 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18488822) has the molecular formula C14H25N5O6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID18488822
Molecular FormulaC14H25N5O6
Molecular Weight359.38 g/mol
Exact Mass359.18
IUPAC Name4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C14H25N5O6/c1-7(2)3-8(18-11(21)5-15)13(23)17-6-12(22)19-9(14(24)25)4-10(16)20/h7-9H,3-6,15H2,1-2H3,(H2,16,20)(H,17,23)(H,18,21)(H,19,22)(H,24,25)
InChIKeyCWUKFRDRZWCHOJ-UHFFFAOYSA-N
XLogP-2.96
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 5-2.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 162844718
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18488877
(2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid
CID 175735291
(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 175756908
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18486537
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18488834
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18489219
(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 175817864
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18479761
2-[(2-aminoacetyl)amino]-N-(2-hydrazinyl-2-oxoethyl)-4-methylpentanamide
CID 178118398
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 18485681
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 18488822) is 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)CN)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is CWUKFRDRZWCHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O6/c1-7(2)3-8(18-11(21)5-15)13(23)17-6-12(22)19-9(14(24)25)4-10(16)20/h7-9H,3-6,15H2,1-2H3,(H2,16,20)(H,17,23)(H,18,21)(H,19,22)(H,24,25).
What are the key properties of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 359.38 g/mol, XLogP of -2.96, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18488822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).