2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid

C18H31N5O8 — CID 18293954

IUPAC2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H31N5O8/c1-3-9(2)15(20)17(29)23-10(4-6-12(19)24)16(28)21-8-13(25)22-11(18(30)31)5-7-14(26)27/h9-11,15H,3-8,20H2,1-2H3,(H2,19,24)(H,21,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)
InChIKeyFYDGUFFZNYTSKG-UHFFFAOYSA-N
MW445.47 g/mol
LogP-2.34
Rot. Bonds15

About 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 18293954) has the molecular formula C18H31N5O8 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID18293954
Molecular FormulaC18H31N5O8
Molecular Weight445.47 g/mol
Exact Mass445.22
IUPAC Name2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H31N5O8/c1-3-9(2)15(20)17(29)23-10(4-6-12(19)24)16(28)21-8-13(25)22-11(18(30)31)5-7-14(26)27/h9-11,15H,3-8,20H2,1-2H3,(H2,19,24)(H,21,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)
InChIKeyFYDGUFFZNYTSKG-UHFFFAOYSA-N
XLogP-2.34
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
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-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145456145
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18293561
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18293936
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18294510
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 25168841
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanedioic acid
CID 7009625
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18501925
5-amino-2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18293855
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18294531
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22704973
2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18295925
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18293932

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid (CID 18293954) is 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid is CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is FYDGUFFZNYTSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O8/c1-3-9(2)15(20)17(29)23-10(4-6-12(19)24)16(28)21-8-13(25)22-11(18(30)31)5-7-14(26)27/h9-11,15H,3-8,20H2,1-2H3,(H2,19,24)(H,21,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31).
What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 445.47 g/mol, XLogP of -2.34, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18293954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).