2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid

C18H31N5O8 — CID 22652262

IUPAC2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H31N5O8/c1-4-8(2)14(17(29)22-11(18(30)31)5-6-13(25)26)23-15(27)9(3)21-16(28)10(19)7-12(20)24/h8-11,14H,4-7,19H2,1-3H3,(H2,20,24)(H,21,28)(H,22,29)(H,23,27)(H,25,26)(H,30,31)
InChIKeyVEDQFULGMJFCBN-UHFFFAOYSA-N
MW445.47 g/mol
LogP-2.34
Rot. Bonds14

About 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid (PubChem CID 22652262) has the molecular formula C18H31N5O8 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid
PubChem CID22652262
Molecular FormulaC18H31N5O8
Molecular Weight445.47 g/mol
Exact Mass445.22
IUPAC Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H31N5O8/c1-4-8(2)14(17(29)22-11(18(30)31)5-6-13(25)26)23-15(27)9(3)21-16(28)10(19)7-12(20)24/h8-11,14H,4-7,19H2,1-3H3,(H2,20,24)(H,21,28)(H,22,29)(H,23,27)(H,25,26)(H,30,31)
InChIKeyVEDQFULGMJFCBN-UHFFFAOYSA-N
XLogP-2.34
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 5-2.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]pentanedioic acid
CID 22655675
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22653060
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 22656055
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 22655975
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22702637
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22656255
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22703428
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22655785
5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22702638
6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid
CID 22655781
2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22656652
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654265

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid (CID 22652262) is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is VEDQFULGMJFCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O8/c1-4-8(2)14(17(29)22-11(18(30)31)5-6-13(25)26)23-15(27)9(3)21-16(28)10(19)7-12(20)24/h8-11,14H,4-7,19H2,1-3H3,(H2,20,24)(H,21,28)(H,22,29)(H,23,27)(H,25,26)(H,30,31).
What are the key properties of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 445.47 g/mol, XLogP of -2.34, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22652262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).