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

C16H26N4O9 — CID 18294270

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O9/c1-3-7(2)13(17)15(27)18-6-10(21)19-8(4-11(22)23)14(26)20-9(16(28)29)5-12(24)25/h7-9,13H,3-6,17H2,1-2H3,(H,18,27)(H,19,21)(H,20,26)(H,22,23)(H,24,25)(H,28,29)
InChIKeyOSEGCMYFWGFHCR-UHFFFAOYSA-N
MW418.40 g/mol
LogP-2.52
Rot. Bonds13

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 18294270) has the molecular formula C16H26N4O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID18294270
Molecular FormulaC16H26N4O9
Molecular Weight418.40 g/mol
Exact Mass418.17
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O9/c1-3-7(2)13(17)15(27)18-6-10(21)19-8(4-11(22)23)14(26)20-9(16(28)29)5-12(24)25/h7-9,13H,3-6,17H2,1-2H3,(H,18,27)(H,19,21)(H,20,26)(H,22,23)(H,24,25)(H,28,29)
InChIKeyOSEGCMYFWGFHCR-UHFFFAOYSA-N
XLogP-2.52
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 5-2.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18294278
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18294528
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18501942
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18294510
(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 145456149
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18501961
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18501869
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18294294
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18235436
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18294298

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 18294270) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is CCC(C)C(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is OSEGCMYFWGFHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O9/c1-3-7(2)13(17)15(27)18-6-10(21)19-8(4-11(22)23)14(26)20-9(16(28)29)5-12(24)25/h7-9,13H,3-6,17H2,1-2H3,(H,18,27)(H,19,21)(H,20,26)(H,22,23)(H,24,25)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 418.40 g/mol, XLogP of -2.52, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18294270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).