(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid

C29H56N4O5 — CID 135284923

IUPAC(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)NN(NC(=O)CCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C29H56N4O5/c1-3-5-7-9-11-13-15-17-19-21-27(35)31-33(25(29(37)38)23-24-26(30)34)32-28(36)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,34)(H,31,35)(H,32,36)(H,37,38)/t25-/m0/s1
InChIKeyWWCRIEKSULXTIW-VWLOTQADSA-N
MW540.79 g/mol
LogP5.91
Rot. Bonds27

About (2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid (PubChem CID 135284923) has the molecular formula C29H56N4O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is (2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid
PubChem CID135284923
Molecular FormulaC29H56N4O5
Molecular Weight540.79 g/mol
Exact Mass540.43
IUPAC Name(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)NN(NC(=O)CCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C29H56N4O5/c1-3-5-7-9-11-13-15-17-19-21-27(35)31-33(25(29(37)38)23-24-26(30)34)32-28(36)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,34)(H,31,35)(H,32,36)(H,37,38)/t25-/m0/s1
InChIKeyWWCRIEKSULXTIW-VWLOTQADSA-N
XLogP5.91
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-[butyl(dodecyl)amino]-5-oxopentanoic acid
CID 150171158
CID 175857713
CID 175857713
CID 175765431
CID 175765431
CID 175765427
CID 175765427
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
5-amino-2-[hydroxy(nonadecyl)amino]-5-oxopentanoic acid
CID 134249161
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
CID 175770301
CID 175770301
dodecanamide;N-methylmethanamine
CID 159337435
hexadecanamide;2-hydroxypropanoic acid;N-methylmethanamine
CID 174723566

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid (CID 135284923) is (2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid is CCCCCCCCCCCC(=O)NN(NC(=O)CCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid?
The InChIKey is WWCRIEKSULXTIW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H56N4O5/c1-3-5-7-9-11-13-15-17-19-21-27(35)31-33(25(29(37)38)23-24-26(30)34)32-28(36)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,34)(H,31,35)(H,32,36)(H,37,38)/t25-/m0/s1.
What are the key properties of (2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid has a molecular weight of 540.79 g/mol, XLogP of 5.91, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid is sourced from PubChem (CID 135284923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).