(2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid

C23H42N4O7 — CID 11705789

IUPAC(2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid
SMILESCCCCCCCCCCCC(=O)NCC[C@H](N)C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C23H42N4O7/c1-3-4-5-6-7-8-9-10-11-12-19(28)25-14-13-17(24)22(32)27(2)16-20(29)26-18(23(33)34)15-21(30)31/h17-18H,3-16,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)(H,33,34)/t17-,18-/m0/s1
InChIKeyNBSUULBZHBQTFC-ROUUACIJSA-N
MW486.61 g/mol
LogP1.24
Rot. Bonds20

About (2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid (PubChem CID 11705789) has the molecular formula C23H42N4O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid
PubChem CID11705789
Molecular FormulaC23H42N4O7
Molecular Weight486.61 g/mol
Exact Mass486.31
IUPAC Name(2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid
SMILESCCCCCCCCCCCC(=O)NCC[C@H](N)C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C23H42N4O7/c1-3-4-5-6-7-8-9-10-11-12-19(28)25-14-13-17(24)22(32)27(2)16-20(29)26-18(23(33)34)15-21(30)31/h17-18H,3-16,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)(H,33,34)/t17-,18-/m0/s1
InChIKeyNBSUULBZHBQTFC-ROUUACIJSA-N
XLogP1.24
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
16-[[(1S)-4-[[2-[[(5S)-5-amino-6-[methyl-(3-methyl-2-oxobutyl)amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168851264
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
CID 174918684
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid
CID 175700078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid (CID 11705789) is (2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid is CCCCCCCCCCCC(=O)NCC[C@H](N)C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid?
The InChIKey is NBSUULBZHBQTFC-ROUUACIJSA-N. The full InChI is InChI=1S/C23H42N4O7/c1-3-4-5-6-7-8-9-10-11-12-19(28)25-14-13-17(24)22(32)27(2)16-20(29)26-18(23(33)34)15-21(30)31/h17-18H,3-16,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)(H,33,34)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid has a molecular weight of 486.61 g/mol, XLogP of 1.24, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 11705789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).