2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid

C16H29N3O6 — CID 18221775

IUPAC2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)CC
InChIInChI=1S/C16H29N3O6/c1-5-8(3)12(17)14(22)19-13(9(4)6-2)15(23)18-10(16(24)25)7-11(20)21/h8-10,12-13H,5-7,17H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25)
InChIKeyPWDSHAAAFXISLE-UHFFFAOYSA-N
MW359.42 g/mol
LogP-0.07
Rot. Bonds11

About 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid

2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid (PubChem CID 18221775) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid
PubChem CID18221775
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Name2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)CC
InChIInChI=1S/C16H29N3O6/c1-5-8(3)12(17)14(22)19-13(9(4)6-2)15(23)18-10(16(24)25)7-11(20)21/h8-10,12-13H,5-7,17H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25)
InChIKeyPWDSHAAAFXISLE-UHFFFAOYSA-N
XLogP-0.07
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18295067
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18501993
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 145456176
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18221781
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18295071
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18488468
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 102179598
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18297981
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18502703
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18297986
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18236197

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid (CID 18221775) is 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)CC.
What is the InChIKey of 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid?
The InChIKey is PWDSHAAAFXISLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-5-8(3)12(17)14(22)19-13(9(4)6-2)15(23)18-10(16(24)25)7-11(20)21/h8-10,12-13H,5-7,17H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25).
What are the key properties of 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid?
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid has a molecular weight of 359.42 g/mol, XLogP of -0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18221775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).