(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid

C18H29N3O9 — CID 176616510

IUPAC(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILES[2H]N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C18H29N3O9/c1-9(2)13(22)6-4-11(17(27)28)20-15(24)8-5-12(18(29)30)21-14(23)7-3-10(19)16(25)26/h9-12H,3-8,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)(H,27,28)(H,29,30)/t10-,11-,12-/m0/s1/i/hD
InChIKeyXDMKJIJRBAFOCT-GHRUCZGNSA-N
MW432.45 g/mol
LogP-0.90
Rot. Bonds16

About (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid (PubChem CID 176616510) has the molecular formula C18H29N3O9 and a molecular weight of 432.45 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
PubChem CID176616510
Molecular FormulaC18H29N3O9
Molecular Weight432.45 g/mol
Exact Mass432.20
IUPAC Name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILES[2H]N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C18H29N3O9/c1-9(2)13(22)6-4-11(17(27)28)20-15(24)8-5-12(18(29)30)21-14(23)7-3-10(19)16(25)26/h9-12H,3-8,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)(H,27,28)(H,29,30)/t10-,11-,12-/m0/s1/i/hD
InChIKeyXDMKJIJRBAFOCT-GHRUCZGNSA-N
XLogP-0.90
TPSA213.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 5-0.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid with MolForge

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Related Compounds

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176591283
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628
(2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 71728417
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 137425847
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
(2S)-2-(ethylamino)-6-methyl-5-oxoheptanoic acid
CID 167006530
(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
CID 147169147
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
CID 5122061
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87874231
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid (CID 176616510) is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid is [2H]N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The InChIKey is XDMKJIJRBAFOCT-GHRUCZGNSA-N. The full InChI is InChI=1S/C18H29N3O9/c1-9(2)13(22)6-4-11(17(27)28)20-15(24)8-5-12(18(29)30)21-14(23)7-3-10(19)16(25)26/h9-12H,3-8,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)(H,27,28)(H,29,30)/t10-,11-,12-/m0/s1/i/hD.
What are the key properties of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid has a molecular weight of 432.45 g/mol, XLogP of -0.90, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 176616510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).