2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C16H30N4O5 — CID 18240273

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C(NC(=O)C(C)N)C(C)C)C(=O)O
InChIInChI=1S/C16H30N4O5/c1-8(2)6-11(16(24)25)19-12(21)7-18-15(23)13(9(3)4)20-14(22)10(5)17/h8-11,13H,6-7,17H2,1-5H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25)
InChIKeyYOIMVSLNHWVDRQ-UHFFFAOYSA-N
MW358.44 g/mol
LogP-0.79
Rot. Bonds10

About 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 18240273) has the molecular formula C16H30N4O5 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID18240273
Molecular FormulaC16H30N4O5
Molecular Weight358.44 g/mol
Exact Mass358.22
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C(NC(=O)C(C)N)C(C)C)C(=O)O
InChIInChI=1S/C16H30N4O5/c1-8(2)6-11(16(24)25)19-12(21)7-18-15(23)13(9(3)4)20-14(22)10(5)17/h8-11,13H,6-7,17H2,1-5H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25)
InChIKeyYOIMVSLNHWVDRQ-UHFFFAOYSA-N
XLogP-0.79
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 42633396
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18240265
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18236706
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18236933
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18240275
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid
CID 18302082
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13055288
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18239072
(3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 25117597

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 18240273) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CNC(=O)C(NC(=O)C(C)N)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is YOIMVSLNHWVDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O5/c1-8(2)6-11(16(24)25)19-12(21)7-18-15(23)13(9(3)4)20-14(22)10(5)17/h8-11,13H,6-7,17H2,1-5H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 358.44 g/mol, XLogP of -0.79, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18240273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).