2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

C19H35N5O6 — CID 18295442

IUPAC2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C19H35N5O6/c1-6-10(4)15(21)18(28)24-12(7-9(2)3)17(27)23-13(8-14(20)25)16(26)22-11(5)19(29)30/h9-13,15H,6-8,21H2,1-5H3,(H2,20,25)(H,22,26)(H,23,27)(H,24,28)(H,29,30)
InChIKeyPHVCCQQUGDKDPC-UHFFFAOYSA-N
MW429.52 g/mol
LogP-1.16
Rot. Bonds13

About 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 18295442) has the molecular formula C19H35N5O6 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
PubChem CID18295442
Molecular FormulaC19H35N5O6
Molecular Weight429.52 g/mol
Exact Mass429.26
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C19H35N5O6/c1-6-10(4)15(21)18(28)24-12(7-9(2)3)17(27)23-13(8-14(20)25)16(26)22-11(5)19(29)30/h9-13,15H,6-8,21H2,1-5H3,(H2,20,25)(H,22,26)(H,23,27)(H,24,28)(H,29,30)
InChIKeyPHVCCQQUGDKDPC-UHFFFAOYSA-N
XLogP-1.16
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 5-1.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18295601
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18501611
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18295458
2-[[5-amino-2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18501522
4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18501404
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 11376006
(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 11393415
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 118060725
4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 18500607
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 102179598
2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18500653
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18502102

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 18295442) is 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is CCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is PHVCCQQUGDKDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O6/c1-6-10(4)15(21)18(28)24-12(7-9(2)3)17(27)23-13(8-14(20)25)16(26)22-11(5)19(29)30/h9-13,15H,6-8,21H2,1-5H3,(H2,20,25)(H,22,26)(H,23,27)(H,24,28)(H,29,30).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 429.52 g/mol, XLogP of -1.16, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 18295442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).